BOOKS

3. Zi-Kui Liu, Zentropy: Theory and Fundamentals, Jenny Stanford Publishing, New York, 2024.

DOI: 10.1201/9781032692401

2. Zi-Kui Liu, Zentropy: Tools, Modelling, and Applications, Jenny Stanford Publishing, New York, 2024.

DOI: 10.1201/9781003514466

1. Z.K. Liu and Y. Wang, Computational Thermodynamics of Materials, Cambridge University Press, Cambridge, 2016.

DOI: 10.1017/CBO9781139018265

PRE-PRINTS

3. Zi-Kui Liu and Shun-Li Shang, Revealing symmetry-broken superconducting configurations by density functional theory, March 2024

arXiv: abs/2404.00719 | URL: 10.5281/zenodo.10900758

2. Qi-Jun Hong and Zi-Kui Liu, A generalized approach for rapid entropy calculation of liquids and solids, March 2024

arXiv: abs/2403.19872

1. H. Ohmoto, U. Graham, Z.-K. Liu, Y. Tsukamoto, Y. Watanabe, H. Hamasaki, and A. Chorney, Discovery of a 3.46 billion-year-old impact crater in Western Australia, January 2022

DOI: 10.1002/essoar.10505838.1

IN-PRESS

2. Rachel Lim, Shun-Li Shang, Chihpin Chuang, Thien Phan, Zi-Kui Liu, and Darren Pagan., Deconvoluting thermomechanical effects in X-ray diffraction data using machine learning, Acta Crystallogr. A 81 (2025)

DOI: 10.1107/S2053273325000403

1. Rushi Gong, Griffin Canning, Anish Dasgupta, Shun-Li Shang, Haoran He, Melanie Kirkham, Eric K. Zimmerer, Randall J. Meyer, Michael J. Janik, Robert M. Rioux, and Zi-Kui Liu., Determination of site occupancy in the M-Pd-Zn (M = Cu, Ag, and Au) g-brass phase by CALPHAD modeling and Rietveld refinement, Inorg. Chem. (2025)

DOI: 10.1021/acs.inorgchem.4c03826

ARTICLES

2020’s

2025 (642 - 636)

642. C. Cockrell, M. Withington, H. L. Devereux, A. M. Elena, I. T. Todorov, Z. K. Liu, S. L. Shang, J. S. McCloy, P. A. Bingham, and K. Trachenko, Thermodynamics and transport in molten chloride salts and their mixtures, Phys. Chem. Chem. Phys. 27 (2025) 1604-1615.

DOI: 10.1039/D4CP04180A

Abstract: Relationship between thermophysical properties and phonon mean free path. Heat capacity, viscosity, and thermal conductivity in ionic liquids decrease as mean free path decreases and dynamics become less “solid-like” and collect motion diminishes.

641. Patrick Vogt, Shun-Li Shang, and Zi-Kui Liu, Suboxides and subselenides: Intermediate reaction products to form Ga2O3, Ga2Se3, In2O3, In2Se3, SnO2, and SnSe2 during molecular-beam epitaxy, Phys. Chem. Chem. Phys. 27 (2025) 1534-1542.

DOI: 10.1039/D4CP01702A

Abstract: General MBE reaction scheme for binary III–VI and IV–VI materials. It presents the complex, consecutive reaction pathways of the adsorbed metal (e.g., Ga), via its subcompound (e.g., Ga2Se), to its solid-state ground state (e.g., Ga2Se3).

640. Y. Wang, J. Paz Soldan Palma, S. L. Shang, L. Q. Chen, and Z. K. Liu., Lorenz number and electronic thermoelectric figure of merit: Thermodynamics and direct DFT calculations, Comput. Mater. Sci. 249 (2025) 113647.

DOI: 10.1016/j.commatsci.2024.113647 | arXiv: abs/2010.00664

639. Shun-Li Shang, Michael C. Gao, and Zi-Kui Liu, Predicting and understanding vacancy-modified oxygen diffusion in dilute Ni-based alloys by first-principles calculations, Acta Mater. 285 (2025) 120664.

DOI: 10.1016/j.actamat.2024.120664

638. Zi-Kui Liu, Fundamentals on dependence of volume on pressure and temperature, Phys. Chem. Minerals 52 (2025) 3.

DOI: 10.1007/s00269-024-01305-5 | arXiv: abs//2408.15963

637. Shuang Lin, Shun-Li Shang, John D. Shimanek, Yi Wang, Allison M. Beese, and Zi-Kui Liu, Investigation of ideal shear strength of dilute binary and ternary Ni-based alloys using first-principles calculations, CALPHAD modeling and correlation analysis, Mater. Today Commun. 42 (2025) 111271.

DOI: 10.1016/j.mtcomm.2024.111271 | arXiv: abs/2404.19098

636. Adam M. Krajewski, Jonathan W. Siegel, and Zi-Kui Liu, Efficient structure-informed featurization and property prediction of ordered, dilute, and random atomic structures, Comput. Mater. Sci. 247 (2025) 113495.

DOI: 10.1016/j.commatsci.2024.113495 | arXiv: abs/2404.02849 | URL: PhasesResearchLab/pySIPFENN

2024 (635 - 601)

635. Zi-Kui Liu, On Gibbs Equilibrium and Hillert Nonequilibrium Thermodynamics, J. Phase Equilibria Diffus. 45 (2024) 965-985.

DOI: 10.1007/s11669-024-01157-0 | arXiv: abs/2402.14231 | URL: dXwb6

634. Adam M. Krajewski, Arindam Debnath, Allison M. Beese, Wesley F. Reinhart, and Zi-Kui Liu, nimCSO: A Nim package for Compositional Space Optimization, Journal of Open Source Software 9 (2024) 6731.

DOI: 10.21105/joss.06731 | arXiv: abs/2403.02340 | URL: nimcso.phaseslab.org

633. Nigel Lee En Hew, Shun-Li Shang, and Zi-Kui Liu, Predicting phase transitions in PbTiO3 using zentropy through quasiharmonic phonon calculations, Phys. Rev. B 110 (2024) 184103.

DOI: 10.1103/PhysRevB.110.184103 | arXiv: abs/2402.18425

632. Adam M. Krajewski, Allison M. Beese, Wesley F. Reinhart, and Zi-Kui Liu, Efficient generation of grids and traversal graphs in compositional spaces towards exploration and path planning, npj Unconv. Comput. 1 (2024) 12.

DOI: 10.1038/s44335-024-00012-2 | arXiv: abs/2402.03528 | URL: nimplex.phaseslab.org

Abstract: Diverse disciplines across science and engineering deal with problems related to compositions, which exist in non-Euclidean simplex spaces, rendering many standard tools inaccurate or inefficient. This work explores such spaces conceptually in the context of materials discovery, quantifies their computational feasibility, and implements several essential methods specific to simplex spaces through a new high-performance open-source library . Most significantly, we derive and implement an algorithm for constructing a novel n-dimensional simplex graph data structure, containing all discretized compositions and possible neighbor-to-neighbor transitions. Critically, no distance or neighborhood calculations are performed, instead leveraging pure combinatorics and order in procedurally generated simplex grids, keeping the algorithm $${\mathcal{O}}(N)$$ O ( N ) , with minimal memory, enabling rapid construction of graphs with billions of transitions in seconds. Additionally, we demonstrate how such graph representations can be combined to homogeneously express complex path-planning problems, while facilitating efficient deployment of existing high-performance gradient descent, graph traversal, and other optimization algorithms.

631. Lavanya Raman, Arindam Debnath, Erik Furton, Shuang Lin, Adam Krajewski, Subrata Ghosh, Na Liu, Marcia Ahn, Bed Poudel, Shunli Shang, Shashank Priya, Zi-Kui Liu, Allison M. Beese, Wesley Reinhart, and Wenjie Li, Data-driven inverse design of MoNbTiVWZr refractory multicomponent alloys: Microstructure and mechanical properties, Mater. Sci. Eng. A 918 (2024) 147475.

DOI: 10.1016/j.msea.2024.147475

630. Shun-Li Shang, Michael C. Gao, Yi Wang, Jingjing Li, Allison M. Beese, and Zi-Kui Liu, Mechanical properties of pure elements from a comprehensive first-principles study to data-driven insights, Mater. Sci. Eng. A 918 (2024) 147446.

DOI: 10.1016/j.msea.2024.147446

629. Felix V.E. Hensling, Patrick Vogt, Jisung Park, Shun-Li Shang, Huacheng Ye, Yu-Mi Wu, Kathleen Smith, Veronica Show, Kathy Azizie, Hanjong Paik, Debdeep Jena, Huili G. Xing, Y. Eren Suyolcu, Peter A. van Aken, Suman Datta, Zi-Kui Liu, and Darrell G Schlom, Fully transparent epitaxial oxide thin-film transistor fabricated at back-end-of-line temperature by suboxide molecular-beam epitaxy, Adv. Electron. Mater. 10 (2024) 2400499 (Editor’s Choice).

DOI: 10.1002/aelm.202400499

Abstract: Transparent oxide thin film transistors (TFTs) are an important ingredient of transparent electronics. Their fabrication at the back‐end‐of‐line (BEOL) opens the door to novel strategies to more closely integrate logic with memory for data‐intensive computing architectures that overcome the scaling challenges of today's integrated circuits. A recently developed variant of molecular‐beam epitaxy (MBE) called suboxide MBE (S‐MBE) is demonstrated to be capable of growing epitaxial In2O3 at BEOL temperatures with unmatched crystal quality. The fullwidth at halfmaximum of the rocking curve is 0.015° and, thus, ≈5x narrower than any reports at any temperature to date and limited by the substrate quality. The key to achieving these results is the provision of an In2O beam by S‐MBE, which enables growth in adsorption control and is kinetically favorable. To benchmark this deposition method for TFTs, rudimentary devices were fabricated.

628. A. Leineweber, M. H. Wetzela, S. L. Shang, and Z. K. Liu, Hexagonal epsilon-iron nitrides occurring at low nitrogen contents: Interplay between nitrogen content and magnetism, Chem. Mater. 36 (2024) 9890-9903.

DOI: 10.1021/acs.chemmater.4c02077

627. Mingqing Liao, William Yi Wang, Yi Wang, Shun-Li Shang, and Zi-Kui Liu, Zentropy Theory: Bridging Materials Gene to Materials Properties, Acta Metall. Sinica 60 (2024) 1379-1387.

DOI: 10.11900/0412.1961.2024.00147 | URL: CN/10.11900/0412.1961.2024.00147

626. Wei Yu, Xiaoyu Chong, Yingxue Liang, Xingyu Gao, Yan Wei, Shun-Li Shang, Mengdi Gan, Yang Lin, Aimin Zhang, Haijun Wu, Li Chen, Jing Feng, Zi-Kui Liu, and Haifeng Song, Discovering novel γ-γ’ Pt-Al superalloys via lattice stability in Pt3Al induced by local atomic environment distortion, Acta Mater 281 (2024) 120413.

DOI: 10.1016/j.actamat.2024.120413

625. Shun-Li Shang, Michael C. Gao, David E. Alman, and Zi-Kui Liu, Effect of hydrogen on surface energy of fcc Fe alloys: A first-principles study, Mater. Today Commun. 41 (2024) 110315.

DOI: 10.1016/j.mtcomm.2024.110315

624. Shun-Li Shang, Shuang Lin, Michael C. Gao, Darrell G. Schlom, and Zi-Kui Liu, Ellingham diagrams of binary oxides, APL Mater. 12 (2024) 081110.

DOI: 10.1063/5.0216426 | arXiv: abs/2308.05837

Abstract: Controlling the oxidation state of constituents by tuning the oxidizing environment and materials chemistry is vital to the successful synthesis of targeted binary or multicomponent oxides. We have conducted a comprehensive thermodynamic analysis of 137 binary oxides to calculate their Ellingham diagrams. It is found that the “reactive” elements that oxidize easily are the f-block elements (lanthanides and actinides), elements in groups II, III, and IV (alkaline earth, Sc, Y, Ti, Zr, and Hf), and Al and Li. In contrast, the “noble” elements are easily reduced. These are coinage metals (Cu, Ag, and especially Au), Pt-group elements, and Hg and Se. Machine learning-based sequential feature selection indicates that the ease of oxidation can be represented by the electronic structures of pure elements, for example, their d- and s-valence electrons, Mendeleev numbers, and groups, making the Periodic Table a useful tool for qualitatively assessing the ease of oxidation. The other elemental features that weakly correlate with the ease of oxidation are thermochemical properties such as melting points and the standard entropy at 298 K of pure elements. Applying Ellingham diagrams enables the oxidation of multicomponent materials to be predicted, such as the Fe–20Cr–20Ni alloy (in wt. %) and the equimolar high entropy alloy of AlCoCrFeNi. These Ellingham diagram-based predictions are in accordance with thermodynamic calculations using the CALPHAD approach and experimental observations in the literature.

623. Hao-De Dong, Peng Zhang, Ming-Yang Qin, Jian Hui, Hong Wang, Zi-Kui Liu, and X.-D. Xiang, Quantitative understanding of the initial stage of liquid to crystalline or amorphous phase transitions, Innov. Mater. 3 (2024) 100086.

DOI: 10.59717/j.xinn-mater.2024.100086

Abstract: <p>In 2005, Science magazine listed the “nature of a glassy substance” as one of the 125 most challenging scientific questions of the century. A quantitative understanding of the time-temperature transition (TTT) curve for critical nucleation of amorphous materials is crucial to answering this question. Despite extensive efforts over the past 70 years, a quantitative model for the TTT curve remains elusive due to a lack of understanding of physical properties such as the interfacial energy at the incubation time <i>t</i><sup>*</sup> for critical nucleation. In this study, a relationship between the critical nucleation viscosity and the interfacial energy as a function of <i>t</i><sup>*</sup> is established and a quantitative TTT model is developed. The model demonstrates excellent agreement with experimental TTT data for various amorphous materials. Most importantly, it allows the accurate and definitive determination of <i>T</i><sub>0</sub>, the true minimum crystallization temperature at the lower end-point of the TTT curve, as well as the temperature below which the amorphous liquid-to-solid state transition occurs. This offers an unambiguous answer to the nature of glassy substances: Above <i>T</i><sub>0</sub>, a liquid with constant amorphous structure relaxation; and below <i>T</i><sub>0</sub>, a solid with stable amorphous structure.</p>

622. Cole Britt, Stephen Cluff, Zi-Kui Liu, Allison M. Beese, and Jayme Keist, Effect of local variations in thermal history on the microstructures and hardness of a high-strength, low-alloy martensitic steel made by directed energy deposition, Mater. Sci. Eng. A 910 (2024) 146890.

DOI: 10.1016/j.msea.2024.146890

621. Jieru Yu, Jinglian Du, Shun-Li Shang, Hejian Fu, Yang Hao, Liubaixiang He, Zi-Kui Liu, and Feng Liu, Tailoring the stability of iron carbides to enhance the mechanical performances of Fe-C-Mn-Si alloys, J. Mater. Sci. 59 (2024) 11157-11176.

DOI: 10.1007/s10853-024-09824-w

620. Hui Sun, Bo Pan, Zhening Yang, Adam M. Krajewski, Brandon Bocklund, Shun-Li Shang, Jingjing Li, Allison M. Beese, and Zi-Kui Liu, MaterialsMap: A CALPHAD-based tool to design composition pathways through feasibility map for desired dissimilar materials, Materialia 36 (2024) 102153.

DOI: 10.1016/j.mtla.2024.102153

619. Chang Zhou, Zhiyong Tang, Xiangqi Kong, Yongxiao Zhou, Mingqing Liao, Jingrui Qian, Chenxi Liu, Yuzhu Song, Zi-Kui Liu, Longlong Fan, Naike Shi, and Jun Chen, High-performance zero thermal expansion in Al metal matrix composites, Acta Materialia 275 (2024) 120076.

DOI: 10.1016/j.actamat.2024.120076

618. Zi-Kui Liu, Quantitative Predictive Theories through Integrating Quantum, Statistical, Equilibrium, and Nonequilibrium Thermodynamics, J. Phys.: Condens. Matter. 36 (2024) 343003.

DOI: 10.1088/1361-648X/ad4762 | arXiv: abs/2402.04143

Abstract: Today’s thermodynamics is largely based on the combined law for equilibrium systems and statistical mechanics derived by Gibbs in 1873 and 1901, respectively, while irreversible thermodynamics for nonequilibrium systems resides essentially on the Onsager Theorem as a separate branch of thermodynamics developed in 1930s. Between them, quantum mechanics was invented and quantitatively solved in terms of density functional theory (DFT) in 1960s. These three scientific domains operate based on different principles and are very much separated from each other. In analogy to the parable of the blind men and the elephant articulated by Perdew, they individually represent different portions of a complex system and thus are incomplete by themselves alone, resulting in the lack of quantitative agreement between their predictions and experimental observations. Over the last two decades, the author’s group has developed a multiscale entropy approach (recently termed as zentropy theory) that integrates DFT-based quantum mechanics and Gibbs statistical mechanics and is capable of accurately predicting entropy and free energy of complex systems. Furthermore, in combination with the combined law for nonequilibrium systems presented by Hillert, the author developed the theory of cross phenomena beyond the phenomenological Onsager Theorem. The zentropy theory and theory of cross phenomena jointly provide quantitative predictive theories for systems from electronic to any observable scales as reviewed in the present work.

617. Shun-Li Shang, Rushi Gong, Michael C. Gao, Darren C. Pagan, and Zi-Kui Liu, Revisiting first-principles thermodynamics by quasiharmonic approach: Application to study thermal expansion of additively-manufactured Inconel 625, Scr. Mater. 250 (2024) 116200.

DOI: 10.1016/j.scriptamat.2024.116200 | arXiv: abs/2405.09445

616. Jieun Kim, Muqing Yu, Jung-Woo Lee, Shun-Li Shang, Gi-Yeop Kim, Pratap Pal, Jinsol Seo, Neil Campbell, Kitae Eom, Ranjani Ramachandran, Mark S. Rzchowski, Sang Ho Oh, Si-Young Choi, Zi-Kui Liu, Jeremy Levy, and Chang-Beom Eom, Electronic-grade epitaxial (111) KTaO3 heterostructures, Sci. Adv. 10 (2024) eadk4288.

DOI: 10.1126/sciadv.adk4288 | arXiv: abs/2308.13180

Abstract: KTaO 3 heterostructures have recently attracted attention as model systems to study the interplay of quantum paraelectricity, spin-orbit coupling, and superconductivity. However, the high and low vapor pressures of potassium and tantalum present processing challenges to creating heterostructure interfaces clean enough to reveal the intrinsic quantum properties. Here, we report superconducting heterostructures based on high-quality epitaxial (111) KTaO 3 thin films using an adsorption-controlled hybrid PLD to overcome the vapor pressure mismatch. Electrical and structural characterizations reveal that the higher-quality heterostructure interface between amorphous LaAlO 3 and KTaO 3 thin films supports a two-dimensional electron gas with substantially higher electron mobility, superconducting transition temperature, and critical current density than that in bulk single-crystal KTaO 3 -based heterostructures. Our hybrid approach may enable epitaxial growth of other alkali metal–based oxides that lie beyond the capabilities of conventional methods.

615. Hui Xue, Yi Song, Xinhuan Tong, Yongfeng Liang, Hui Peng, Yanli Wang, Shun-Li Shang, Zi-Kui Liu, and Junpin Lin, Enhancing strength and ductility in high Nb-containing TiAl alloy additively manufactured via directed energy deposition, Additive Manufacturing 86 (2024) 104194.

DOI: 10.1016/j.addma.2024.104194

614. Kaixin Liang, Yongfeng Liang, Hui Zhang, Feiying Tang, Shun-Li Shang, Zi-Kui Liu, and Junpin Lin, Boosting oxygen reduction electrocatalytic performance of Cu-Nx by modulating electron structure via construction of Cu-Nx and Cu nanocluster coupling catalyst, Int. J. Hydrogen Ene. 69 (2024) 21-30.

DOI: 10.1016/j.ijhydene.2024.04.362

613. Rushi Gong, Shun-Li Shang, Yi Wang, Jorge Paz Soldan Palma, Hojong Kim, and Zi-Kui Liu, Revisiting thermodynamics in (LiF, NaF, KF, CrF2)–CrF3 by first-principles calculations and CALPHAD modeling, CALPHAD 85 (2024) 102703.

DOI: 10.1016/j.calphad.2024.102703

612. Mengdi Gan, Xiaoyu Chong, Tianlong Lu, Chao Yang, Wei Yu, Shun-Li Shang, Yi Wang, Zi-Kui Liu, and Jing Feng, Unveiling thermal stresses in RETaO4 (RE= Nd, Sm, Eu, Gd, Tb, Dy, Ho and Er) by first-principles calculations and finite element simulations, Acta Mater. 271 (2024) 119904.

DOI: 10.1016/j.actamat.2024.119904

611. J. D. Shimanek, Z.-K. Liu, and A. M. Beese, Effects of misorientation on single crystal plasticity by finite element methods, Computational Materials Science 237 (2024) 112879.

DOI: 10.1016/j.commatsci.2024.112879 | arXiv: abs/2402.15056

610. Wenjie Li, Lavanya Raman, Arindam Debnath, Marcia Ahn, Shuang Lin, Adam M. Krajewski, Shun-Li Shang, Shashank Priya, Wesley F. Reinhart, Zi-Kui Liu, and Allison M. Beese, Design and validation of refractory alloys using machine learning, CALPHAD, and experiments, Int. J. Refract. Met. Hard Mater. 121 (2024) 106673.

DOI: 10.1016/j.ijrmhm.2024.106673

609. Zhening Yang, Hui Sun, Shun-Li Shang, Zi-Kui Liu, Allison M. Beese, Effect of heat treatment on functionally graded 304L stainless steel to Inconel 625 fabricated by directed energy deposition, Materialia 34 (2024) 102067

DOI: 10.1016/j.mtla.2024.102067

608. M. Withington, H. L. Devereux, C. Cockrell, A. M. Elena, I. T. Todorov, Z. K. Liu, S. L. Shang, J. S. McCloy, P. A. Bingham, and K. Trachenk, Viscosity bounds in liquids with different structure and bonding types, Phys. Rev. B 109 (2024) 094205.

DOI: 10.1103/PhysRevB.109.094205

Abstract: Recently, it was realized that liquid viscosity has a lower bound which is nearly constant for all liquids and is governed by fundamental physical constants. This was supported by experimental data in noble and molecular liquids. Here, we perform large-scale molecular dynamics simulations to ascertain this bound in two other important liquid types: the ionic molten salt system LiF and metallic Pb. We find that these ionic and metallic systems similarly have lower viscosity bounds corresponding to the minimum of kinematic viscosity of ∼10−7m2/s. We show that this agrees with experimental data in other systems with different structures and bonding types, including noble, molecular, metallic, and covalent liquids. This expands the universality of viscosity bounds into the main system types known. Published by the American Physical Society 2024 </jats:permissions>

607. Jinhui Huang, Shuhong Liu, Martin Friák, Chengliang Qiu, Shun-Li Shang, Zi-Kui Liu, and Yong Du, Theory-guided materials design of multiphase alloys with superior stiffness at finite temperatures, Acta Mater. 269 (2024) 119796.

DOI: 10.1016/j.actamat.2024.119796

606. Beril Tonyali, Hui Sun, Brandon Bocklund, John Paul Borgonia, Richard A. Otis, Shun-Li Shang, Zi-Kui Liu, and Allison M. Beese, Additively manufactured Ni-20Cr to V functionally graded material: computational predictions and experimental verification of phase formations, J. Alloys Compd. 985 (2024) 174011.

DOI: 10.1016/j.jallcom.2024.174011

605. Jinglian Du, Zilin Zhang, Shun-Li Shang, Ang Zhang, Yi Wang, Shoumei Xiong, Zi-Kui Liu, and Feng Liu, Underpinnings behind the Magnetic Order-to-Disorder Transition and Property Anomaly of Disproportionated Insulating SmNiO3, Acta Mater. 268 (2024) 119783.

DOI: 10.1016/j.actamat.2024.119783

604. Hui Sun, Chuangye Wang, Shun-Li Shang, Allison M. Beese, Ji-Cheng Zhao, and Zi-Kui Liu, Thermodynamic modeling of Fe-Nb and Fe-Nb-Ni systems supported by first-principles calculations and diffusion-multiple measurements, Acta Mater. 268 (2024) 119747.

DOI: 10.1016/j.actamat.2024.119747

603. Zi-Kui Liu, Nigel L. E. Hew, and Shun-Li Shang, Zentropy theory for accurate prediction of free energy, volume, and thermal expansion without fitting parameters, Microstructures 4 (2024) 2024009.

DOI: 10.20517/microstructures.2023.56 | arXiv: abs/2310.06527

Abstract: Based on statistical mechanics, a macroscopically homogeneous system, i.e., a single phase in the present context, is composed of many independent configurations that the system embraces. The macroscopical properties of the system are determined by the properties and statistical probabilities of those configurations with respect to external conditions. The volume of a single phase is thus the weighted sum of the volumes of all configurations. Consequently, the derivative of the volume to temperature of a single phase depends on both the derivatives of the volumes of every configuration to temperature and the derivatives of their statistical probabilities to temperature, with the latter introducing nonlinear emergent behaviors. It is shown that the derivative of the volume to the temperature of the single phase can be negative, i.e., negative thermal expansion, due to the symmetry-breaking non-ground-state configurations with smaller volumes than that of the ground-state configuration and the rapid increase of the statistical probabilities of the former, and negative thermal expansion can be predicted without fitting parameters from the zentropy theory that combines quantum mechanics and statistical mechanics with the free energy of each configuration predicted from quantum mechanics and the partition function of each configuration calculated from its free energy.

602. Xi Li, Ruixiang Zhu, Jinhua Xin, Minsi Luo, Shun-Li Shang, Zi-Kui Liu, Chongshan Yin, Ken-Ichi Funakoshi, Rian Johannes Dippenaar, Yuji Higo, Ayumi Shiro, Mark Reid, Takahisa Shobu, Koichi Akita, Wei-Bing Zhang, and Klaus-Dieter Liss, Phase transformation and equation of state in Ti-45Al alloys under high pressure, CALPHAD 84 (2024) 102641.

DOI: 10.1016/j.calphad.2023.102641

601. Bo Pan, Hui Sun, Dongyue Xie, Shun-Li Shang, Nan Li, Blair E. Carlson, Yumeng Li, Zi-Kui Liu, and Jingjing Li, Influence of accelerated corrosion on Al/steel RSW joints by in situ compression tests, Mater. Sci. Engineer. A 889 (2024) 145851.

DOI: 10.1016/j.msea.2023.145851

2023 (600 - 576)

600. Zi-Kui Liu, Building materials genome from ground‐state configuration to engineering advance, Mater. Genome Eng. Adv. (2023) e15.

DOI: 10.1002/mgea.15 | arXiv: abs/2309.09821

Abstract: Individual phases are commonly considered as the building blocks of materials. However, the accurate theoretical prediction of properties of individual phases remains elusive. The top‐down approach by decoding genomic building blocks of individual phases from experimental observations is nonunique. The density functional theory (DFT), as a state‐of‐the‐art solution of quantum mechanics, prescribes the existence of a ground‐state configuration at 0 K for a given system. It is self‐evident that the ground‐state configuration alone is insufficient to describe a phase at finite temperatures as symmetry‐breaking non‐ground‐state configurations are excited statistically at temperatures above 0 K. Our multiscale entropy approach (recently terms as Zentropy theory) postulates that the entropy of a phase is composed of the sum of the entropy of each configuration weighted by its probability plus the configurational entropy among all configurations. Consequently, the partition function of each configuration in statistical mechanics needs to be evaluated by its free energy rather than total energy. The combination of the ground‐state and symmetry‐breaking non‐ground‐state configurations represents the building blocks of materials and can be used to quantitatively predict free energy of individual phases with the free energy of each configuration predicted from DFT as well as all properties derived from free energy of individual phases.

599. Jinglian Du, Yu Liu, Zilin Zhang, Shun-Li Shang, Hao Li, Zi-Kui Liu, and Feng Liu, Deformation behaviors in light of dislocation core characteristics with respect to the compositional-dependent misfit potentials of aluminum alloys, J. Mater. Res. Technol. 27 (2023) 4366-4377.

DOI: 10.1016/j.jmrt.2023.10.237

598. Xiaoyu Chong, Wei Yu, Yingxue Liang, Shun-Li Shang, Chao Li, Aimin Zhang, Yan Wei, Xingyu Gao, Yi Wang, Jing Feng, Li Chen, Haifeng Song, Zi-Kui Liu, Understanding oxidation resistance of Pt-based alloys through computations of Ellingham diagrams with experimental verifications, J. Mater. Informatics 3 (2023) 21.

DOI: 10.20517/jmi.2023.17

Abstract: Thermodynamic calculations of Ellingham diagrams and the forming oxides have been performed relevant to the Pt-based alloys Pt82Al12M6 (M = Cr, Hf, Pt, and Ta). The predicted Ellingham diagrams indicate that the elements Hf and Al are easy to oxidize, followed by Ta and Cr, while Pt is extremely difficult to oxidize. Oxidation experiments characterized by X-ray diffraction (XRD) and electron probe micro-analyzers verify the present thermodynamic predictions, showing that the best alloy with superior oxidation resistance is Pt82Al12Cr6, followed by Pt88Al12 due to the formation of the dense and continuous α-Al2O3 scale on the surface of alloys; while the worse alloy is Pt82Al12Hf6 followed by Pt82Al12Ta6 due to drastic internal oxidation and the formation of deleterious HfO2, AlTaO4, and Ta2O5. The present work, combining computations with experimental verifications, provides a fundamental understanding and knowledgebase to develop Pt-based superalloys with superior oxidation resistance that can be used in ultra-high temperatures.

597. Songge Yang, Yi Wang, Zi-Kui Liu, Brajendra Mishra, and Yu Zhong, Ab initio modeling on the Thermodynamic and temperature-dependent elastic properties of subsystems of the FCC FeNiCoCr medium entropy alloys (MEAs), Acta Mater. 260 (2023) 119341.

DOI: 10.1016/j.actamat.2023.119341

596. Jorge Paz Soldan Palma, Rushi Gong, Brandon J. Bocklund, Richard Otis, Max Poschmann, Markus Piro, Shayan Shahbazi, Tatiana G. Levitskaia, Shenyang Hu, Nathan D. Smith, Yi Wang, Hojong Kim, Zi-Kui Liu, and Shun-Li Shang, Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI, CALPHAD 83 (2023) 102618.

DOI: 10.1016/j.calphad.2023.102618 | arXiv: abs/2204.09111 | URL: 10.5281/zenodo.6471272

595. Arindam Debnath, Lavanya Raman, Wenjie Li, Adam M. Krajewski, Marcia Ahn, Shuang Lin, Shun-Li Shang, Allison M. Beese, Zi-Kui Liu, and Wesley F. Reinhart, , Comparing forward and inverse design paradigms: A case study on refractory high-entropy alloys, J. Mater. Res. 38 (2023) 1407-4117.

DOI: 10.1557/s43578-023-01122-6

594. Zhening Yang, Hui Sun, Zi-Kui Liu, and Allison M. Beese, Design methodology for functionally graded materials: Framework for considering cracking, Additive Manuf. 73 (2023) 103672.

DOI: 10.1016/j.addma.2023.103672

593. J. You, C. Wang, S. L. Shang, Y. P. Gao, H. Ju, H. Ning, Y. Wang, Z. K. Liu, and H. Y. Wang, Ordering in liquid and its heredity impact on phase transformation of Mg-Al-Ca alloys, J. Magnesium Alloys 11 (2023) 2006-2017.

DOI: 10.1016/j.jma.2021.11.024

592. G. B. Olson and Z. K. Liu, Genomic materials design: CALculation of PHAse Dynamics, CALPHAD. 82 (2023) 102590,

DOI: 10.1016/j.calphad.2023.102590 | arXiv: abs/2305.05060

591. Yu Zhong, Richard Otis, Scott McCormack, Wei Xiong, and Zi-Kui Liu, Summary report of CALPHAD GLOBAL, 2021, CALPHAD 81 (2023) 102527.

DOI: 10.1016/j.calphad.2022.102527

590. Songge Yang, Yi Wang, Zi-Kui Liu, and Yu Zhong, Ab initio studies on structural and thermodynamic properties of magnetic Fe, Comput. Mater. Sci. 227 (2023) 112299.

DOI: 10.1016/j.commatsci.2023.112299

589. Qian-Xin Long, Jingjing Zhou, Jialin Yan, Yong Du, Jianqiu Deng, Qingrong Yao, Huaiying Zhou, Shun-Li Shang, and Zi-Kui Liu, Experimental isothermal section of the system Cr-Nb-Ru at 1100C, J. Alloys Compd. 962 (2023) 171090.

DOI: 10.1016/j.jallcom.2023.171090

588. Zi-Kui Liu, Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives, CALPHAD 82 (2023) 102580.

DOI: 10.1016/j.calphad.2023.102580

587. Nathan D. Smith, Stephen Lombardo, Shun-Li Shang, Zi-Kui Liu, and Hojong Kim, Determination of Kinetic Properties of Ni(II) Ions in Molten LiF-NaF-KF via Voltammetry, J. Electrochem. Soc. 170 (2023) 066505.

DOI: 10.1149/1945-7111/acd6c1

Abstract: Kinetic properties of Ni(II) in eutectic LiF-NaF-KF (FLiNaK) molten salt were determined at T = 748–823 K using cyclic voltammetry (CV), square wave voltammetry (SWV), and chronoamperometry (CA) measurements using a glassy C working electrode, Ni(II)/Ni reference electrode, and Ni counter electrode. Reduction of Ni(II) to Ni(s) was determined to be a single step, two-electron transfer process. Diffusivity values were calculated using the Berzins and Delahay equation and semi-integral electroanalysis from the CV measurements as well as using the Cottrell equation from the CA measurements. Diffusivity of Ni(II) in molten FLiNaK at T = 748–823 K was determined to be 3.27 × 10–7–3.04 × 10–6 cm2 s–1 with an activation energy of 62–104 kJ mol–1. The estimated kinetic properties varied appreciably among methodologies possibly due to inherent assumptions in theory regarding reversibility and unit activity during Ni metal deposition on the working electrode.

586. Hui Sun, Shun-Li Shang, Rushi Gong, Brandon J. Bocklund, Allison M. Beese, and Zi-Kui Liu, Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI, CALPHAD 82 (2023) 102563.

DOI: 10.1016/j.calphad.2023.102563

585. A. Leineweber, M. Hoppe, S. Martin, C. Schimpf, S. L. Shang, and Z. K. Liu, Stacking-disordered CoSn3 and tetragonally stacked CoSn4 formed during solid-state interdiffusion of Co and Sn, Intermetallics 160 (2023) 107957.

DOI: 10.1016/j.intermet.2023.107957

584. Adnan Eghtesad, Qixiang Luo, Shun-Li Shang, Ricardo A. Lebensohn, Marko Knezevic, Zi-Kui Liu, and Allison M. Beese, Machine learning-enabled identification of micromechanical stress and strain hotspots predicted via dislocation density-based crystal plasticity simulations, Int. J. Plasticity 166 (2023) 103646.

DOI: 10.1016/j.ijplas.2023.103646

583. Yu Liu, Jinglian Du, Shun-Li Shang, Ang Zhang, Shoumei Xiong, Zi-Kui Liu, and Feng Liu, Insights into Plastic Deformation Mechanisms of Austenitic Steel by Coupling Generalized Stacking Fault Energy and Semi-Discrete Variational Peierls-Nabarro Model, Prog. Nat. Sci.: Mater. Int. 33 (2023) 83-91.

DOI: 10.1016/j.pnsc.2023.02.006

582. Z.-K. Liu, S.-L. Shang, J. Du, and Y. Wang, Parameter-free prediction of phase transition in PbTiO3 through combination of quantum mechanics and statistical mechanics, Scr. Mater. 232 (2023) 115480.

DOI: 10.1016/j.scriptamat.2023.115480 | arXiv: abs/2203.16422

581. Kathy Azizie, Felix V. E. Hensling, Cameron A. Gorsak, Yunjo Kim, Naomi A. Pieczulewski, Daniel M. Dryden, M. K. Indika Senevirathna, Selena Coye, Shun-Li Shang, Jacob Steele, Patrick Vogt, Nicholas A. Parker, Yorick A. Birkhölzer, Jonathan P. McCandless, Debdeep Jena, Huili G. Xing, Zi-Kui Liu, Michael D. Williams, Andrew J. Green, Kelson Chabak, David A. Muller, Adam T. Neal, Shin Mou, Michael O. Thompson, Hari P. Nair, and Darrell G. Schlom, , Silicon-doped β-Ga2O3 films grown at 1 μm/h by suboxide molecular-beam epitaxy, APL Mater. 11 (2023) 041102.

DOI: 10.1063/5.0139622

Abstract: We report the use of suboxide molecular-beam epitaxy (S-MBE) to grow β-Ga2O3 at a growth rate of ∼1 µm/h with control of the silicon doping concentration from 5 × 1016 to 1019 cm−3. In S-MBE, pre-oxidized gallium in the form of a molecular beam that is 99.98% Ga2O, i.e., gallium suboxide, is supplied. Directly supplying Ga2O to the growth surface bypasses the rate-limiting first step of the two-step reaction mechanism involved in the growth of β-Ga2O3 by conventional MBE. As a result, a growth rate of ∼1 µm/h is readily achieved at a relatively low growth temperature (Tsub ≈ 525 °C), resulting in films with high structural perfection and smooth surfaces (rms roughness of &lt;2 nm on ∼1 µm thick films). Silicon-containing oxide sources (SiO and SiO2) producing an SiO suboxide molecular beam are used to dope the β-Ga2O3 layers. Temperature-dependent Hall effect measurements on a 1 µm thick film with a mobile carrier concentration of 2.7 × 1017 cm−3 reveal a room-temperature mobility of 124 cm2 V−1 s−1 that increases to 627 cm2 V−1 s−1 at 76 K; the silicon dopants are found to exhibit an activation energy of 27 meV. We also demonstrate working metal–semiconductor field-effect transistors made from these silicon-doped β-Ga2O3 films grown by S-MBE at growth rates of ∼1 µm/h.

580. Jorge Paz Soldan Palma, XiaoYu Chong, Yi Wang, Shun-Li Shang, and Zi-Kui Liu, Thermodynamic re-modeling of the Yb-Sb system aided by first-principles calculations, CALPHAD 81 (2023) 10254.

DOI: 10.1016/j.calphad.2023.102541

579. Mingqing Liao, Hongshun Gong, Nan Qu, Fengjiang Wang, Jingchuan Zhu, Zi-Kui Liu, CALPHAD aided mechanical properties screening in full composition space of NbC-TiC-VC-ZrC ultra-high temperature ceramics, International Journal of Refractory Metals and Hard Materials 113 (2023) 106191.

DOI: 10.1016/j.ijrmhm.2023.106191

578. Yi Wang, Yihuang Xiong, Tiannan Yang, Yakun Yuan, Shun-Li Shang, Zi-Kui Liu, Venkatraman Gopalan, Ismaila Dabo, and Long-Qing Chen, Thermodynamic and electron-transport properties of Ca3Ru2O7 from first-principles phonon calculations and Boltzmann transport theory, Phys. Rev. B 107 (2023) 035118.

DOI: 10.1103/PhysRevB.107.035118

577. Hui Xue, Yongfeng Liang, Hui Peng, Yanli Wang, Shun-Li Shang, Zi-Kui Liu, and Junpin Lin, An additively manufactured γ-based high Nb-TiAl composite via coherent interface regulation, Scr. Mater. 223 (2023) 115102.

DOI: 10.1016/j.scriptamat.2022.115102

576. S. L. Shang, Y. Wang, and Z. K. Liu, Quantifying the degree of disorder and associated phenomena in materials through zentropy: Illustrated with Invar Fe3Pt, Scr. Mater. 225 (2023) 115164.

DOI: 10.1016/j.scriptamat.2022.115164

2022 (575 - 555)

575. Z. K. Liu, Y. Wang, and S. L. Shang, Zentropy theory for positive and negative thermal expansion, J. Phase Equilibria Diffus. 43 (2022) 598-605.

DOI: 10.1007/s11669-022-00942-z

574. Jiawen You, Jie Pan, Shun-Li Shang, Xiang Xu, Zhenjing Liu, Jingwei Li, Hongwei Liu, Ting Kang, Mengyang Xu, Shaobo Li, Deqi Kong, Wenliang Wang, Zhaoli Gao, Xing Zhou, Tianyou Zhai, Zi-Kui Liu, Jang-Kyo Kim, and Zhengtang Luo, Salt-assisted selective growth of H-phase monolayer VSe2 with apparent hole transport behavior, Nano Lett. 22 (2022) 10167-10175.

DOI: 10.1021/acs.nanolett.2c04133

573. Rushi Gong, Shun-Li Shang, Hui Sun, Michael J. Janik, and Zi-Kui Liu, Thermodynamics in the Pd-Zn system and its implication to tailor catalysts, CALPHAD 79 (2022) 102491.

DOI: 10.1016/j.calphad.2022.102491

572. Austin Ross, Shun-Li Shang, Huazhi Fang, Greta Lindwall, Xuan L. Liu, Wei Zhao, Brian Gleeson, Michael C. Gao, and Zi-Kui Liu, Tailoring critical Al concentration to form external Al2O3 scale on Ni-Al alloys by computational approach, J. Am. Ceram. Soc. 105 (2022) 7770-7777.

DOI: 10.1111/jace.18707

Abstract: Nickel (Ni)‐based superalloys for high‐temperature applications are often designed to form a continuous and slow‐growing oxide scale by adding Al and Cr and other beneficial elements. In the present work, the critical Al concentration in Ni–Al alloys needed to establish an α‐Al2O3 scale in contrast to internal oxide formation is predicted as a function of temperature by means of the CALPHAD approach coupled with models in the literature, which account for the thermodynamics and kinetics of oxidation. The present thermodynamic remodeling of the Ni–O system results in a better agreement with experimental data of oxygen solubility in Ni at high temperatures. The oxygen solubility is combined with kinetic parameters to determine oxygen permeability in Ni, and the critical Al concentration needed to establish an α‐Al2O3 scale at a given exposure temperature. Good agreement is found with available experimental data for both oxygen permeability and critical Al concentration, indicating the capacity of the CALPHAD approach to tailor oxidation resistance for materials of interest using thermodynamic and kinetic knowledge.

571. Mingqing Liao, Yi Wang, Fengjiang Wang, Jingchuan Zhu, and Zi-Kui Liu, Unexpected low thermal expansion coefficients of pentadiamond, Phys. Chem. Chem. Phys. 24 (2022) 23561.

DOI: 10.1039/D2CP03031D

Abstract: Though pentadiamond is softer than diamond, the thermal expansion coefficients of pentadiamond are lower than those of diamond.

570. Adnan Eghtesad, John D. Shimanek, Shun-Li Shang, Ricardo Lebensohn, Marko Knezevic, Zi-Kui Liu, and Allison M. Beese, Density functional theory-informed dislocation density hardening within crystal plasticity: Application to modeling deformation of Ni polycrystals, Comput. Mater. Sci. 215 (2022) 111803.

DOI: 10.1016/j.commatsci.2022.111803

569. Yi Wang, Frederick Lia, Ke Wang, Kevin McNamara, Yanzhou Ji, Xiaoyu Chong, Shun-Li Shang, Zi-Kui Liu, Richard P. Martukanitz, and Long-Qing Chen, A thermochemical database from high-throughput first-principles calculations and its application to analyzing phase evolution in AM-fabricated IN718, Acta Mater. 240 (2022) 118331.

DOI: 10.1016/j.actamat.2022.118331

568. Bo Pan, Hui Sun, Shun-Li Shang, Mihaela Banu, Pei-chung Wang, Blair E. Carlson, Zi-Kui Liu, and Jingjing Li, Understanding formation mechanisms of intermetallic compounds in dissimilar Al/steel joint processed by resistance spot welding, J. Manuf. Process. 83 (2022) 212-222.

DOI: 10.1016/j.jmapro.2022.08.062

567. J. L. Du, O. I. Malyi, S. L. Shang, Y. Wang, X. G. Zhao, F. Liu, A. Zunger, and Z. K. Liu, Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO3, Mater. Today Phys. 27 (2022) 100805.

DOI: 10.1016/j.mtphys.2022.100805

566. Zhaoxin Yu, Shun-Li Shang, Kiseuk, Ann, Daniel T. Marty, Ruozhu Feng, Mark H. Engelhard, Zi-Kui Liu, and Dongping Lu, Enhancing moisture stability of sulfide solid-state electrolytes by reversible amphipathic molecular coating, , ACS Appl. Mater. Interfaces 14 (2022) 32035–32042.

DOI: 10.1021/acsami.2c07388

565. J. D. Shimanek, S. L. Shang, A. M. Beese, and Z. K. Liu, Insight into ideal shear strength of Ni-based dilute alloys using first-principles calculations and correlational analysis, Comput. Mater. Sci. 212 (2022) 111564.

DOI: 10.1016/j.commatsci.2022.111564

564. H. Xue, Y. F. Liang, S. L. Shang, Z. K. Liu, and J. P. Lin, Atomic-scale unveiling of strengthening in interstitial solid soluted Nb-rich TiAl alloys, J Alloys Compd. 917 (2022) 165484.

DOI: 10.1016/j.jallcom.2022.165484

563. A. Dasgupta, H. R. He, R. S. Gong, S. L. Shang, E. K. Zimmerer, R. J. Meyer, Z. K. Liu, M. J. Janik, and R. M. Rioux, Atomic Control of Active Site Ensembles in Ordered Alloys to Enhance Hydrogenation Selectivity, Nature Chem. 14 (2022) 523-529.

DOI: 10.1038/s41557-021-00855-3

562. S. Im, S. L. Shang, N. D. Smith, A. M. Krajewski, T. Lichtenstein, H. Sun, B. J. Bocklund, Z. K. Liu, and H. J. Kim, Thermodynamic properties of the Nd-Bi system via emf measurements, DFT calculations, machine learning, and CALPHAD modeling, Acta Mater. 223 (2022) 117448.

DOI: 10.1016/j.actamat.2021.117448

561. J. D. Shimanek, S. P. Qin, S. L. Shang, Z. K. Liu, and A. M. Beese, Predictive crystal plasticity modeling of single crystal nickel based on first-principles calculations, JOM 74 (2022) 1423-1434.

DOI: 10.1007/s11837-022-05175-6 | arXiv: abs/2002.08552

560. A. M. Krajewski, J. W. Siegel, J. C. Xu, and Z. K. Liu, Extensible Structure-Informed Prediction of Formation Energy with Improved Accuracy and Usability employing Neural Networks, Comput. Mater. Sci. 208 (2022) 111254

DOI: 10.1016/j.commatsci.2022.111254 | arXiv: abs/2008.13654

559. W. Y. Wang, J. L. Yin, Z. X. Chai, X. Chen, W. P. Zhao, J. Q. Lu, F. Sun, Q. G. Jia, X. Y. Gao, B. Tang, X. D. Hui, H. F. Song , F. Xue , Z. K. Liu, J. S. Li., Big data assisted digital twin for smart design and manufacturing of advanced materials: From atom to product, Journal of Materials Informatics, 2022, 2:1

DOI: 10.20517/jmi.2021.11

Abstract: Motivated by the ever-increasing wealth of data boosted by national strategies in terms of data-driven Integrated Computational Materials Engineering (ICME), Materials Genome Engineering, Materials Genome Infrastructures, Industry 4.0, Materials 4.0 and so on, materials informatics represents a unique strategy in revealing the fundamental relationships in the development and manufacturing of advanced materials. Materials developments are becoming ever more integrated with robust data-driven and data-intensive technologies. In the present review, big data-assisted digital twins (DTs) for the smart design and manufacturing of advanced materials are presented from the perspective of the digital thread. In the introduction of the DT design paradigm in the ICME era, the simulation aspects of DT and the data and design infrastructures are discussed. Referring to the simulation and theoretical factors of DTs, high-throughput simulation and automation and artificial intelligence-assisted multiscale atomistic modeling are detailed through several cases studies. With respect to data and data mining technologies, entropy and its application for attribute selection in decision trees are discussed to emphasize knowledge-based modeling, simulation and data analysis in machine learning coherently. Guided by the perspectives and case studies of the digital thread, we present our recent work on the design, manufacturing and product service via big data-assisted DTs for smart design and manufacturing by integrating some of these advanced concepts and technologies. It is believed that big data-assisted DTs for smart design and manufacturing effectively support better products with the application of novel materials by reducing the time and cost of materials design and deployment.

558. J. Lachmann, M. J. Kriegel, A. Leineweber, S. L. Shang, and Z. K. Liu, Thermodynamic re-modelling of the Cu–Nb–Sn system: Integrating the nausite phase, CALPHAD 77 (2022) 102409.

DOI: 10.1016/j.calphad.2022.102409

557. M. Ostrowska, P. Riani, B. Bocklund, Z. K. Liu, and G. Cacciamani, Thermodynamic modeling of the Al-Co-Cr-Fe-Ni high entropy alloys supported by key experiments, J. Alloys Compd. 897 (2022) 162722.

DOI: 10.1016/j.jallcom.2021.162722

556. S. Y. Hu, Y. L. Li, S. L. Shang, Z. K. Liu, D. Burkes, and D. J. Senor, Microstructure-dependent rate theory model of defect segregation and phase stability in irradiated polycrystalline LiAlO2, Modelling Simul. Mater. Sci. Eng. 30 (2022) 025005.

DOI: 10.1088/1361-651X/ac4001

Abstract: Gamma lithium aluminate (LiAlO2) is a breeder material for tritium and is one of key components in a tritium-producing burnable absorber rod (TPBAR). Dissolution and precipitation of second phases such as LiAl5O8 and voids are observed in irradiated LiAlO2. Such microstructure changes cause the degradation of thermomechanical properties of LiAlO2 and affect tritium retention and release kinetics, and hence, the TPBAR performance. In this work, a microstructure-dependent model of radiation-induced segregation (RIS) has been developed for investigating the accumulation of species and phase stability in polycrystalline LiAlO2 structures under irradiation. Three sublattices (i.e. [Li, Al, V]I [O, Vo]II [Lii, Ali, Oi, Vi]III), and concentrations of six diffusive species (i.e. Li; vacancy of Li or Al at [Li, Al, V]I sublattice, O vacancy at [O, Vo]II sublattice, and Li, Al and O interstitials at [Lii, Ali, Oi, Vi]III interstitial sublattices; are used to describe spatial and temporal distributions of defects and chemistry. Microstructure-dependent thermodynamic and kinetic properties including the generation, reaction, and chemical potentials of defects and defect mobility are taken into account in the model. The parametric studies demonstrated the capability of the developed RIS model to assess the effect of thermodynamic and kinetic properties of defects on the segregation and depletion of species in polycrystalline structures and to explain the phase stability observed in irradiated LiAlO2 samples. The developed RIS model will be extended to study the precipitation of LiAl5O8 and voids and tritium retention by integrating the phase-field method.

555. Zi-Kui Liu, Theory of Cross Phenomena and Their Coefficients Beyond Onsager Theorem, , Mater. Res. Lett. 10 (2022) 393–439.

DOI: 10.1080/21663831.2022.2054668

2021 (554 - 529)

554. S. L. Shang, H. Sun, B. Pan, Y. Wang, A. M. Krajewski, M. Banu, J. J. Li, and Z. K. Liu, Forming mechanism of equilibrium and non-equilibrium metallurgical phases in dissimilar aluminum/steel (Al-Fe) joints, Sci. Reports 11 (2021) 24251.

DOI: 10.1038/s41598-021-03578-0

Abstract: Forming metallurgical phases has a critical impact on the performance of dissimilar materials joints. Here, we shed light on the forming mechanism of equilibrium and non-equilibrium intermetallic compounds (IMCs) in dissimilar aluminum/steel joints with respect to processing history (e.g., the pressure and temperature profiles) and chemical composition, where the knowledge of free energy and atomic diffusion in the Al–Fe system was taken from first-principles phonon calculations and data available in the literature. We found that the metastable and ductile (judged by the presently predicted elastic constants) Al6Fe is a pressure (P) favored IMC observed in processes involving high pressures. The MoSi2-type Al2Fe is brittle and a strong P-favored IMC observed at high pressures. The stable, brittle η-Al5Fe2 is the most observed IMC (followed by θ-Al13Fe4) in almost all processes, such as fusion/solid-state welding and additive manufacturing (AM), since η-Al5Fe2 is temperature-favored, possessing high thermodynamic driving force of formation and the fastest atomic diffusivity among all Al–Fe IMCs. Notably, the ductile AlFe3, the less ductile AlFe, and most of the other IMCs can be formed during AM, making AM a superior process to achieve desired IMCs in dissimilar materials. In addition, the unknown configurations of Al2Fe and Al5Fe2 were also examined by machine learning based datamining together with first-principles verifications and structure predictions. All the IMCs that are not P-favored can be identified using the conventional equilibrium phase diagram and the Scheil-Gulliver non-equilibrium simulations.

553. A. Leineweber, M. H. Wetzel, S. Martin, S. L. Shang, and Z. K. Liu, Preparation of CoGe2-type NiSn2 at 10 GPa, Z. Naturforsch. B 76 (2021) 707-718.

DOI: 10.1515/znb-2021-0115

Abstract: An unprecedented NiSn2 intermetallic with CoGe2-type crystal structure has been recovered (at ambient conditions) after high-pressure high-temperature treatment of a Ni33Sn67 precursor alloy at 10 GPa and 400 °C. The orthorhombic structure with Aeam space group symmetry is pseudotetragonal. Based on the evaluation of powder X-ray diffraction data, lattice parameters of a = b = 6.2818 Å and c = 11.8960 Å have been determined. Complicated line broadening and results of a further microstructure analysis, however, imply a defective character of the crystal structure. First-principles calculations with different model structures and a comparison with structural trends in the literature suggest that at the high-pressure high-temperature conditions a CuAl2-type crystal structure might be stable, which transforms to the recovered CoGe2-type crystal structure upon cooling or the release of pressure.

552. S. Yang, Y. Wang, Z. K. Liu, Y. Zhong, Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems, CALPHAD. 75 (2021) 102359.

DOI: 10.1016/J.CALPHAD.2021.102359

551. Y. Wang, M. Q. Liao, B. J. Bocklund, P. Gao, S. L. Shang, H. J. Kim, A. M. Beese, L. Q. Chen, and Z. K. Liu, DFTTK: Density functional theory toolkit for high-throughput lattice dynamics calculations, CALPHAD 75 (2021) 102355.

DOI: 10.1016/j.calphad.2021.102355

550. B. Pan, H. Sun, S. L. Shang, W. L. Wen, M. Banu, J. C. Simmer, B. E. Carlson, N. N. Chen, Z. K. Liu, Z. Y. Zheng, P. F. Wang, and J. J. Li, Corrosion behavior in aluminum/galvanized steel resistance spot welds and self-piercing riveting joints in salt spray environment, J. Manuf. Process. 70 (2021) 608-620.

DOI: 10.1016/j.jmapro.2021.08.052

549. L. Guo,* S. L. Shang*, N. Campbell, P. G. Evans, M. Rzchowski, Z. K. Liu, and C. B. Eom, Searching for a route to in situ synthesis of epitaxial Pr2Ir2O7 thin films guided by thermodynamic calculations, npj Comput. Mater. 7 (2021) 144. *Equally contributed.

DOI: 10.1038/s41524-021-00610-9

Abstract: In situ growth of pyrochlore iridate thin films has been a long-standing challenge due to the low reactivity of Ir at low temperatures and the vaporization of volatile gas species such as IrO3(g) and IrO2(g) at high temperatures and high PO2. To address this challenge, we combine thermodynamic analysis of the Pr-Ir-O2 system with experimental results from the conventional physical vapor deposition (PVD) technique of co-sputtering. Our results indicate that only high growth temperatures yield films with crystallinity sufficient for utilizing and tailoring the desired topological electronic properties and the in situ synthesis of Pr2Ir2O7 thin films is fettered by the inability to grow with PO2 on the order of 10 Torr at high temperatures, a limitation inherent to the PVD process. Thus, we suggest techniques capable of supplying high partial pressure of key species during deposition, in particular chemical vapor deposition (CVD), as a route to synthesis of Pr2Ir2O7.

548. Debnath, A., Krajewski, A. M., Sun, H., Lin, S., Ahn, M., Li, W., Beese, A. M., Priya, S., Shang, S. L., Singh, J., Liu, Z.-K. & Reinhart, W. F., Generative deep learning as a tool for inverse design of highentropy refractory alloys, J. Mater. Informatics, 2021 1:3

DOI: 10.20517/jmi.2021.05

547. Zi-Kui Liu: Comments on , Thermodiffusion: The physico-chemical mechanics view. J. Chem. Phys. 154, 024112 (2021), Journal of Chemical Physics, Vol.155, Issue 8

DOI: 10.1063/5.0055842

546. X. Y. Chong, J. Paz Soldan Palma, Y. Wang, S. L. Shang, F. Drymiotis, V. A. Ravi, K. E. Star, J.-P. Fleurial, and Z. K. Liu, Thermodynamic properties of the Yb-Sb system predicted from first-principles calculations, Acta Mater 217 (2021) 117169.

DOI: 10.1016/j.actamat.2021.117169

545. L.D. Bobbio, B. Bocklund, Z.-K. Liu, A.M. Beese, Tensile behavior of stainless steel 304L to Ni-20Cr functionally graded material: experimental characterization and computational simulations, Materialia 18 (2021) 101151.

DOI: 10.1016/j.mtla.2021.101151

544. M. Q. Liao, Y. Liu, Y. Wang, F. Zhou, N. Qu, T. Y. Han, D. N. Yang, Z. H. Lai, Z. K. Liu, and J. C. Zhu, Revisiting the third-order elastic constants of diamond: the higher-order effect, Diamond and Related Materials 117 (2021) 108490.

DOI: 10.1016/j.diamond.2021.108490

543. W. Y. Wang, T. Zhao, C. Zou, H. Kim, S.-L. Shang, Y. Wang, S. Yang, Q. Feng, X. Hui, L. J. Kecskes, J. Li, and Z. K. Liu, Site occupation and structural phase transformation of the (010) antiphase boundary in boron-modified L12 Ni3Al, JOM 73 (2021) 2285-2292.

DOI: 10.1007/s11837-021-04740-9

542. X. Y. Chong, S. L. Shang, A. M. Krajewski, J. D. Shimanek, W. H. Du, Y. Wang, J. Feng, D. W. Shin, A. M. Beese, and Z. K. Liu, Correlation analysis of materials properties by machine learning: Illustrated with stacking fault energy from first-principles calculations in dilute fcc-based alloys, J. Phys.: Conden. Matter 33 (2021) 295702.

DOI: 10.1088/1361-648X/ac0195

541. R. Otis, B. Bocklund, Z.-K. Liu, Sensitivity estimation for calculated phase equilibria,, J. Mater. Res. 36 (2021) 140-150, Invited Feature Paper

DOI: 10.1557/jmr.2020.269

Abstract:

540. L. P. Zhu, J. Wang, C. C. Dong, S. L. Shang, Y. Du, Z. K. Liu, S. Y. Zhang, Understanding the surface adsorption and oxidation of cubic Cr0.5Al0.5N by first-principles calculations, Comput. Mater. Sci. 196 (2021) 110518.

DOI: 10.1016/j.commatsci.2021.110518

539. C. Wang, S. L. Shang, J. You, B. Bocklund, Y. Wang, H. Y. Wang, and Z. K. Liu, Understanding the effect of oxygen on the glass-forming ability of Zr43Cu43Al7Be7 bulk metallic glass by ab initio molecular dynamics simulations, Metall. Mater. Trans. A 52 (2021) 2501-2511.

DOI: 10.1007/s11661-021-06242-4

538. K. M. Bussard, C. M. Gigliotti, B. M. Adair, J. Snyder, N. T. Gigliotti, W. S. Loc, Z. R. Wilczynski, Z. K. Liu, K. Meisel, C. Zemanek, A. M. Mastro, A. B. Shupp, C. McGovern, G. L. Matters, and J. H. Adair, Preferential uptake of antibody targeted calcium phosphosilicate nanoparticles by metastatic triple negative breast cancer cells in co-cultures of human metastatic breast cancer cells plus bone osteoblasts, Nanomedicine-NBM 34 (2021) 102383.

DOI: 10.1016/j.nano.2021.102383

537. L. P. Zhu, J. Wang, C. C. Dong, Y. Du, S. L. Shang, Z. K. Liu, Stability, elastic and electronic properties of Ta2N by first-principles calculations, Crystals 2021 (11) 445.

DOI: 10.3390/cryst11040445

Abstract: Owing to exploring the influence of the N atoms ordering in Ta2N compounds on their properties, the stability, elastic, and electronic properties of Ta2N compounds (Ta2N-I: P3¯ml and Ta2N-II: P3¯1m) were investigated using first-principles calculations based on density functional theory. Ta2N-II is energetically favorable according to the enthalpy of formation. Elastic constants were employed to reveal the stronger resistance to deformation, but weaker anisotropy, in Ta2N-II. A ductile-brittle transition was found between Ta2N-I (ductile) and Ta2N-II (brittle). The partial density of states showed a stronger orbital hybridization of Ta-d and N-p in Ta2N-II, resulting in stronger covalent bonding. The charge density difference illustrated the interaction of the Ta-N bond and electron distribution of Ta2N.

536. Q. N. Gao, J. Wang, Y. Du, S. L. Shang, Z. K. Liu, and Y. J. Liu, Diffusivity and viscosity of Al1-xMgx melts from ab initio molecular dynamics simulations, J. Min. Metall. Sect. B 57 (2021) 31-40

DOI: 10.2298/JMMB200807037G

Abstract: Atomic structure, diffusivity and viscosity of Al1-xMgx (x=0, 0.0039, 0.1172, 0.9180, 0.9961, 1)melts at 875, 1000, 1125, and 1250K were investigated by the ab initio molecular dynamics (AIMD) simulations. The simulated results are compared with available experimental and calculated data in the literature with reasonable agreements. Considering the results of pair correlation function g(r), it can be observed that Mg atoms in Al0.8828Mg0.1172 melt aggregate more obviously at 1000 and 1250K. For Al0.0820Mg0.9180, Al atom segregation is more obvious at 875 and 1000K. The tracer diffusion coefficients of Al or Mg in Al1-xMgx (x=0.1172, 0.9180) melts, and interdiffusion coefficients of Al0.8828Mg0.1172 and Al0.0820Mg0.9180 melts are all close to the self-diffusion coefficients of Al or Mg. With the increasing temperature, the diffusivity increases linearly. In dilute melts, the tracer diffusion coefficients of solute atom and the interdiffusion coefficients increase nonlinearly with the increasing temperature. For Al0.8828Mg0.1172 and Al0.0820Mg0.9180 melts, the viscosities ? are comparatively higher than pure melts. The viscosities of all melts decrease with the increasing temperature, then increase at 1250K. The results obtained in the present work provide an insight into the design of Al and Mg alloys.

535. J. L. Du, S. L. Shang, Y. Wang, A. Zhang, S. M. Xiong, F. Liu, and Z. K. Liu, Underpinned exploration for magnetic structure, lattice dynamics, electronic properties and disproportionation of yttrium nickelate, AIP Advances 11 (2021) 015028

DOI: 10.1063/5.0039186

Abstract: Magnetic behavior and disproportionation effect of nickelates are closely related to the nature of their ground state. In the present work, the magnetic structure, lattice dynamics, electronic properties, and disproportionation effect of yttrium nickelate (YNiO3) in its ground state P21/n structure were investigated by first-principles and phonon calculations based on density functional theory (DFT). The strong correlated interactions were treated by the DFT + U approach and the meta-generalized-gradient approximation approach implemented under the strongly constrained appropriately normed functional. The S-type antiferromagnetic insulating ground state of YNiO3 was captured well by both approaches. The disproportionation effect is quantitatively characterized through the Born effective charge, indicating the ligand-hole picture of Ni2+ → Ni2−δ+ Ni2+δ with δ = 0.3. The predicted phonon frequency at the Γ point agrees well with the measured value from infrared experiments, including the longitudinal and transverse optical splitting. The analysis based on stretching force constants indicated that the interaction between Ni and O atoms in the small nonmagnetic NiO6 octahedral clusters is stronger than that in the large magnetic NiO6 octahedral clusters.

534. P. Vogt, F. V. E. Hensling, K. Azizie, C. S. Chang, D. Turner, J. Park, J. P. McCandless, H. Paik, B. J. Bocklund, G. Hoffman, O. Bierwagen, D. Jena, H. G. Xing, S. Mou, D. A. Muller, S. L. Shang, Z. K. Liu, and D. G. Schlom, Adsorption-Controlled Growth of Ga2O3 by Suboxide Molecular-Beam Epitaxy, APL Mater. 9, (2021) 031101 (This is a Featured Article).

DOI: 10.1063/5.0035469

Abstract: This paper introduces a growth method—suboxide molecular-beam epitaxy (S-MBE)—which enables a drastic enhancement in the growth rates of Ga2O3 and related materials to over 1 μm h−1 in an adsorption-controlled regime, combined with excellent crystallinity. Using a Ga + Ga2O3 mixture with an oxygen mole fraction of x(O) = 0.4 as an MBE source, we overcome kinetic limits that had previously hampered the adsorption-controlled growth of Ga2O3 by MBE. We present growth rates up to 1.6 μm h−1 and 1.5 μm h−1 for Ga2O3/Al2O3 and Ga2O3/Ga2O3 structures, respectively, with very high crystalline quality at unparalleled low growth temperature for this level of perfection. We combine thermodynamic knowledge of how to create molecular beams of targeted suboxides with a kinetic model developed for the S-MBE of III–VI compounds to identify appropriate growth conditions. Using S-MBE, we demonstrate the growth of phase-pure, smooth, and high-purity homoepitaxial Ga2O3 films that are thicker than 4.5 μm. With the high growth rate of S-MBE, we anticipate a significant improvement to vertical Ga2O3-based devices. We describe and demonstrate how this growth method can be applied to a wide range of oxides. With respect to growth rates and crystalline quality, S-MBE rivals leading synthesis methods currently used for the production of Ga2O3-based devices.

533. I. V. Belova, Z. K. Liu, and G. E. Murch, Exact Phenomenological Theory for Thermotransport in a Solid Binary Alloy, Philos. Mag. Lett. 101 (2021) 123-131.

DOI: 10.1080/09500839.2020.1871088

532. S. Qin, T. C. Novak, M. K. Vailhe, Z.-K. Liu, A. M. Beese, Plasticity and fracture behavior of Inconel 625 manufactured by laser powder bed fusion: comparison between as-built and stress relieved conditions, Mater. Sci. Eng. A, 140808 (2021)

DOI: 10.1016/j.msea.2021.140808

531. Susan B. Sinnott and Zi-Kui Liu, Predicted Advances in the Design of New Materials, The Bridge, Volume 50 Issue S p.147-149, National Academy of Engineering, March 2021

URL: 244832/The-Bridge-50th-Anniversary-Issue

530. Mingqing Liao, Yong Liu, Shun-Li Shang, Fei Zhou, Nan Qu, Yichuan Chen, Zhonghong Lai, Zi-Kui Liu, Jingchuan Zhu, Elastic3rd: A tool for calculating third-order elastic constants from first-principles calculations, Computer Physics Communications 261 (2021) 107777

DOI: 10.1016/j.cpc.2020.107777

529. C. Zou, J. Li, W. Y. Wang, Y. Zhang, D. Lin, R. Yuan, X. Wang, B. Tang, J. Wang, X. Gao, H. Kou, X. Hui, X. Zeng, M. Qian, H. Song, Z. K. Liu, D. Xu, Integrating data mining and machine learning to discover high-strength ductile titanium alloys, . Acta Mater. 202, 211–221 (2021).

DOI: 10.1016/j.actamat.2020.10.056

2020 (528 - 504)

528. K. Y. Zhang, T. Wang, X. Q. Pang, F. Han, S. L. Shang, N. T. Hung, A. R. T. Nugraha, Z. K. Liu, M. D. Li, R. Saito, and S. X. Huang, Anisotropic Fano resonance in a Weyl semimetal candidate LaAlSi, Phys. Rev. B 102 (2020) 235162.

DOI: 10.1103/PhysRevB.102.235162

527. Ma, Y., Edgeton, A., Paik, H., Faeth, B. D., Parzyck, C. T., Pamuk, B., Shang, S., Liu, Z. K., Shen, K. M., Schlom, D. G. & Eom, C., Realization of Epitaxial Thin Films of the Topological Crystalline Insulator Sr3SnO, . Adv. Mater. 32, 2000809 (2020)

DOI: 10.1002/adma.202000809

Abstract: Topological materials are derived from the interplay between symmetry and topology. Advances in topological band theories have led to the prediction that the antiperovskite oxide Sr3SnO is a topological crystalline insulator, a new electronic phase of matter where the conductivity in its (001) crystallographic planes is protected by crystallographic point group symmetries. Realization of this material, however, is challenging. Guided by thermodynamic calculations, a deposition approach is designed and implemented to achieve the adsorption‐controlled growth of epitaxial Sr3SnO single‐crystal films by molecular‐beam epitaxy (MBE). In situ transport and angle‐resolved photoemission spectroscopy measurements reveal the metallic and electronic structure of the as‐grown samples. Compared with conventional MBE, the used synthesis route results in superior sample quality and is readily adapted to other topological systems with antiperovskite structures. The successful realization of thin films of Sr3SnO opens opportunities to manipulate topological states by tuning symmetries via strain engineering and heterostructuring.

526. S. Zomorodpoosh, B. Bocklund, A. Obaied, R.A. Otis, Z.-K. Liu, I. Roslyakova, Statistical approach for automated weighting of datasets: Application to heat capacity data, CALPHAD 71 (2020), 101994

DOI: 10.1016/j.calphad.2020.101994

525. Liu, Z.-K., Computational thermodynamics and its applications, . Acta Mater. 200, 745–792 (2020),

DOI: 10.1016/j.actamat.2020.08.008

524. K. M. Adkison, S. L. Shang, B. J. Bocklund, D. Klimm, D. G. Schlom, and Z. K. Liu, Suitability of Binary Oxides for Molecular-Beam Epitaxy Source Materials: A Comprehensive Thermodynamic Analysis, APL Mater. 8 (2020) 081110. The paper was selected as a Featured Article and also the Cover Image of APL Materials (volume 8, issue 8, 2020)

DOI: 10.1063/5.0013159

Abstract: We have conducted a comprehensive thermodynamic analysis of the volatility of 128 binary oxides to evaluate their suitability as source materials for oxide molecular-beam epitaxy (MBE). 16 solid or liquid oxides are identified that evaporate nearly congruently from stable oxide sources to gas species: As2O3, B2O3, BaO, MoO3, OsO4, P2O5, PbO, PuO2, Rb2O, Re2O7, Sb2O3, SeO2, SnO, ThO2, Tl2O, and WO3. An additional 24 oxides could provide molecular beams with dominant gas species of CeO, Cs2O, DyO, ErO, Ga2O, GdO, GeO, HfO, HoO, In2O, LaO, LuO, NdO, PmO, PrO, PuO, ScO, SiO, SmO, TbO, Te2O2, U2O6, VO2, and YO2. The present findings are in close accord with available experimental results in the literature. For example, As2O3, B2O3, BaO, MoO3, PbO, Sb2O3, and WO3 are the only oxides in the ideal category that have been used in MBE. The remaining oxides deemed ideal for MBE awaiting experimental verification. We also consider two-phase mixtures as a route to achieve the desired congruent evaporation characteristic of an ideal MBE source. These include (Ga2O3 + Ga) to produce a molecular beam of Ga2O(g), (GeO2 + Ge) to produce GeO(g), (SiO2 + Si) to produce SiO(g), (SnO2 + Sn) to produce SnO(g), etc.; these suboxide sources enable suboxide MBE. Our analysis provides the vapor pressures of the gas species over the condensed phases of 128 binary oxides, which may be either solid or liquid depending on the melting temperature.

523. B. Li, S, L. Shang, J. W. Zhao, D. M. Itkis, X. X. Jiao, C. F. Zhang, Z. K. Liu, and J. X. Song, Metastable trigonal SnP: A promising anode material for potassium-ion battery, Carbon, 168 (2020), 468-474

DOI: 10.1016/j.carbon.2020.03.048

522. B. Bocklund, L.D. Bobbio, R.A. Otis, A.M. Beese, Z.-K. Liu, Experimental validation of Scheil-Gulliver simulations for gradient path planning in additively manufactured functionally graded materials, Materialia, Volume 11, June 2020, 100689

DOI: 10.1016/j.mtla.2020.100689

521. N. Smith, J. Paz Soldan Palma, Y. Kong, Z. K. Liu, H. Kim, Thermodynamic properties of Sr-Sn alloy electrodes via emf measurements and thermal analysis, Journal of The Electrochemical Society, Volume 167, Number 8, May 2020

DOI: 10.1149/1945-7111/ab8de1

520. W. Y. Wang, B. Gan, D. Y. Lin, J. Wang, Y. G. Wang, B. Tang, H. C. Kou, S. L. Shang, Y. Wang, X. Y. Gao, H. F. Song, X. D. Hui, L. J. Kecskes, Z. H. Xia, K. A. Dahmen, P. K. Liaw, J. S. Li, and Z. K. Liu, High-throughput investigations of configurational-transformation-dominated serrations in CuZr/Cu nanolaminates, J. Mater. Sci. Technol., Volume 53, September 2020, Pages 192-199

DOI: 10.1016/j.jmst.2020.04.024

519. W. Y. Wang, B Tang, D. Y Lin, C. X. Zou, Y. Zhang, S. L. Shang, Q. M. Guan, J. Gao, L. T. Fan, H. C. Kou, H. F. Song, J. J. Ma, X. D. Hui, M. Gao, Z. K. Liu, and J. S. Li, A brief review of data-driven ICME for intelligently discovering advanced structural metal materials: Insights into atomic and electronic building blocks, . Journal of Materials Reserch. Volume 35, Issue 8, April 2020, pp. 872-889

DOI: 10.1557/jmr.2020.43

Abstract:

518. W. Y. Wang, P. X. Li, D. Y. Lin, B. Tang, J. Wang, Q. M. Guan, Q. Ye, H. X. Dai, J. Gao, H. C. Kou, H. F. Song, F. Zhou, J. J. Ma, Z. K. Liu, J. S. Li and W. M. Liu, DID Code – A bridge connecting materials genome engineering database and inheritable integrated intelligence manufacturing, . Engineering, Volume 6, Issue 6, June 2020, Pages 612-620

DOI: 10.1016/j.eng.2020.05.001

517. Zi-Kui Liu, View and Comments on Data Ecosystem: Ocean of Data, Engineering, Vol 6, Issue 6 (2020) p. 604-608, in Chinese at

DOI: 10.1016/j.eng.2020.04.009 | URL: ch/10.1016/j.eng.2020.04.009

516. J. B. Ma, S. L. Shang, H. J. Kim, and Z. K. Liu, An ab initio molecular dynamics exploration of associates in Ba-Bi liquid with strong ordering trends, Acta Mater. 190 (2020) 81-92

DOI: 10.1016/j.actamat.2020.03.024

515. A. Obaied, B. Bocklund, S. Zomorodpoosh, L. Zhang, R. Otis, Z.-K. Liu, I. Roslyakova, Thermodynamic re-assessment of pure chromium using modified segmented regression model, CALPHAD 69 (2020) 101762.

DOI: 10.1016/j.calphad.2020.101762

514. R. Zhao, H. Kim, J. Stapleton, Z. K. Liu, and J. Robinson, Freestanding ultra-thin silica, AIP Advances 10 (2020) 025126.

DOI: 10.1063/1.5136232

Abstract: Silica (SiOx) thin films are promising for a wide range of applications, including catalysis, separation technology, biomedicine, or transparent super-hydrophilic films. Here, we present a study demonstrating a unique way of producing ultra-thin, freestanding silica films via silicon etching. This method utilizes silicon wafers with thermally oxidized surfaces and two common inorganic elements (sulfur and tellurium), which leads to high-rate chemical etching of the Si substrate, leaving behind freestanding silica layers. Thermodynamic calculations of the tellurium–silicon–sulfur (Te–Si–S) ternary phase diagram suggest that the removal of the Si substrate from the silica layers is due to chemical reactions that result in liquid/vapor formation of Si–S and Si–Te phases. Importantly, the chemical and physical properties of the silica film post-etch are comparable to those of the starting material. The process described here provides a route to produce large area, flexible glass substrates with widely tunable thicknesses from tens to thousands of nanometers.

513. K. Y. Zhang, X. Q. Pang, T. Wang, F. Han, S. L. Shang, N. T. Hung, A. R. T. Nugraha, Z. K. Liu, M. D. Li, R. Saito, and S. X. Huang, Anomalous phonon-mode dependence in polarized Raman spectroscopy of the topological Weyl semimetal TaP, Phys. Rev. B 101 (2020) 014308.

DOI: 10.1103/PhysRevB.101.014308

512. A. Leineweber, M.J. Kriegel, B. Distl, S. Martin, V. Klemm, S. L. Shang, and Z.-K. Liu, An orthorhombic D022-like precursor to Al8Mo3 in the Al-Mo-Ti system, J. Alloys Compd. 823 (2020) 153807.

DOI: 10.1016/j.jallcom.2020.153807

511. X. Y. Chong, P. W. Guan, Y. Wang, S. L. Shang, J. Paz Soldan Palma, F. Drymiotis, R. Vilapanur, S. Kurt, J. P. Fleurial and Z. K. Liu, Correction to: Understanding the Intrinsic PType Behavior and Phase Stability of Thermoelectric Mg3Sb2, ACS Appl. Energy Mater 3 (2020) 1249-1252.

DOI: 10.1021/acsaem.9b02229

510. N. N. Chen, H. A. Khan, Z. X. Wan, J. Lippert, H. Sun, S. L. Shang, Z. K. Liu, and J. J. Li, Microstructural characteristics and crack formation in additively manufactured bimetal material of 316L stainless steel and Inconel 625, Additive Manufacturing 32 (2020) 101037.

DOI: 10.1016/j.addma.2020.101037

509. S. L. Shang, J. Shimanek, S. P. Qin, Y. Wang, A. M. Beese, and Z. K. Liu, Unveiling dislocation characteristics in Ni3Al from stacking fault energy and ideal strength: A first-principles study via pure alias shear deformation, Phys. Rev. B 101 (2020) 024102.

DOI: 10.1103/PhysRevB.101.024102

508. K. F. Wang, S. L. Shang, Y. X. Wang, A. Vivek, G. Daehn, Z. K. Liu, and J. J. Li, Unveiling non-equilibrium metallurgical phases in dissimilar Al-Cu joints processed by vaporizing foil actuator welding, Mater. Design 186 (2020) 108306.

DOI: 10.1016/j.matdes.2019.108306

507. Y. J. Hu, Y. Wang, W. Y. Wang, K. A. Darling, L. J. Kecskes, and Z. K. Liu, _ Solute effects on the Σ3 (111)[1-10] tilt grain boundary in BCC Fe: grain boundary segregation, stability, and embrittlement_, Comput. Mater. Sci. 171 (2020) 109271.

DOI: 10.1016/j.commatsci.2019.109271

506. L.D. Bobbio, B. Bocklund, A. Reichardt, R.A. Otis, J.P. Borgonia, R.P. Dillon, A.A. Shapiro, B.W. McEnerney, P. Hosemann, Z.-K. Liu, A.M. Beese., Analysis of formation and growth of the σ phase in additively manufactured functionally graded materials, ,J Alloys Compd., Volume 814, 25 January 2020.

DOI: 10.1016/j.jallcom.2019.151729

505. J. Tang, X. Y. Xue, W. Y. Wang, D. Y. Lin, T. Ahmed, J. Wang, B. Tang, S. L. Shang, I. V. Belova, H. F. Song, G. E. Murch, J. S. Li, and Z. K. Liu, Activation volume dominated diffusivity of Ni50Al¬50 melt under extreme conditions, Comput. Mater. Sci. 171 (2020) 109263.

DOI: 10.1016/j.commatsci.2019.109263

504. W. Wang, C. Li, S. L. Shang, J. Z. Cao, Z. K. Liu, Y. Wang, and C. Fang, Diffusion of hydrogen isotopes in 3C-SiC in HTR-PM: A first-principles study, Prog. Nucl. Energ. 119 (2020) 103181.

DOI: 10.1016/j.pnucene.2019.103181

2010’s

2019 (503 - 477)

503. Belova, IV, Ahmed, T, Sarder, U, Yi Wang, W, Kozubski, R, Liu, Z, Holland-Moritz, D, Meyer, A & Murch, GE 2019, Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys, Computational Materials Science, vol. 166, pp. 124-135.

DOI: 10.1016/j.commatsci.2019.04.048

502. Deng, Z, Yin, H, Zhang, C, Zhang, G, Zhang, T, Liu, ZK, Wang, H, Qu, X 2019, Sintering mechanism of Cu-9Al alloy prepared from elemental powders, Progress in Natural Science: Materials International, vol. 29, no. 4, pp. 425-431.

DOI: 10.1016/j.pnsc.2019.04.007

501. L. Qiu, Y. Du, L. Wu, S. Wang, J. Zhu, W. Cheng, Z. Tan, L. Yin, Z. Liu, A. Layyous, Microstructure, mechanical properties and cutting performances of TiSiCN super-hard nanocomposite coatings deposited using CVD method under the guidance of thermodynamic calculations, Surface and Coatings Technology, Volume 378, 2019.

DOI: 10.1016/j.surfcoat.2019.124956

500. S. Y. Wen, Y. Du, Y. L. Liu, P. Zhou, and Z. K. Liu, Atomic mobility evaluation and diffusion matrix for fcc_A1 Co–V– W alloys, J. Mater. Sci. 54 (2019) 13420-13432.

DOI: 10.1007/s10853-019-03840-x

499. Y. Q. Guo, S. H. Zhang, I. J. Beyerlein, D. Legut, S. L. Shang, Z. K. Liu, and R. F. Zhang, Synergetic effects of solute and strain in biocompatible Zn-based and Mg-based alloys, Acta Mater. 181 (2019) 423-438.

DOI: 10.1016/j.actamat.2019.09.059

498. H. Zhang, J. P. Lin, Y. F. Liang, S. Xu, Y. Xu, S. L. Shang, and Z. K. Liu, Phase equilibria of Ti-Al-V system at 1300 °C, Intermetallics Volume 115, December 2019.

DOI: 10.1016/j.intermet.2019.106609

497. D. E. Kim, S. L. Shang, Z. Q. Li, B. Gleeson, and Z. K. Liu, Effects of Hf, Y, and Zr on alumina scale growth on NiAlCr and NiAlPt alloys, , Oxid. Met, October 2019, Volume 92, Issue 3–4, pp 303–313. .

DOI: 10.1007/s11085-019-09928-8

496. Y.J. Hu, G. Zhao, B. Zhang, C. Yang, M. Zhang, Z.K. Liu, X. Qian, and L. Qi, Local electronic descriptors for solute-defect interactions in bcc refractory metals, Nature Communications, vol. 10, no. 1, 2019, Article number: 4484,

DOI: 10.1038/s41467-019-12452-7

Abstract: The interactions between solute atoms and crystalline defects such as vacancies, dislocations, and grain boundaries are essential in determining alloy properties. Here we present a general linear correlation between two descriptors of local electronic structures and the solute-defect interaction energies in binary alloys of body-centered-cubic (bcc) refractory metals (such as W and Ta) with transition-metal substitutional solutes. One electronic descriptor is the bimodality of thed-orbital local density of states for a matrix atom at the substitutional site, and the other is related to the hybridization strength between the valancesp-andd-bands for the same matrix atom. For a particular pair of solute-matrix elements, this linear correlation is valid independent of types of defects and the locations of substitutional sites. These results provide the possibility to apply local electronic descriptors for quantitative and efficient predictions on the solute-defect interactions and defect properties in alloys.

495. W. Wang, C. Li, S. L. Shang, J. Z. Cao, Z. K. Liu, and C. Fang, Study on impact of Cr and Mo on diffusion of H in 2.25Cr1Mo steel using first-principle calculations, J. Nucl. Mater., 525 (2019) 152-160.

DOI: 10.1016/j.jnucmat.2019.07.036

494. Y. Zhang, J. S. Li, W. Y. Wang, P. X. Li, B. Tang, J. Wang, H. C. Kou, S. L. Shang, Y. Wang, L. J. Kecskes, X. D. Hui, Q. Feng and Z. K. Liu, When defect is a pathway: A case study of superlattice intrinsic stacking fault of L12 Co3TM, J. Mater. Sci. 54 (2019) 13609-13608.

DOI: 10.1007/s10853-019-03884-z

493. Zhen‐Hua Ge, Yang Qiu, Yue‐Xing Chen, Xiaoyu Chong, Jing Feng, Zi‐Kui Liu, Jiaqing He, , Multipoint Defect Synergy Realizing the Excellent Thermoelectric Performance of n‐Type Polycrystalline SnSe via Re Doping, Adv. Funct. Mater. 29 (2019)

DOI: 10.1002/adfm.201902893

Abstract: SnSe has attracted much attention due to the excellent thermoelectric (TE) properties of both p‐ and n‐type single crystals. However, the TE performance of polycrystalline SnSe is still low, especially in n‐type materials, because SnSe is an intrinsic p‐type semiconductor. In this work, a three‐step doping process is employed on polycrystalline SnSe to make it n‐type and enhance its TE properties. It is found that the Sn0.97Re0.03Se0.93Cl0.02 sample achieves a peak ZT value of ≈1.5 at 798 K, which is the highest ZT reported, to date, in n‐type polycrystalline SnSe. This is attributed to the synergistic effects of a series of point defects: . In those defects, the compensates for the intrinsic Sn vacancies in SnSe, the acts as a donor, the acts as an acceptor, all of which contribute to optimizing the carrier concentration. Rhenium (Re) doping surprisingly plays dual‐roles, in that it both significantly enhances the electrical transport properties and largely reduces the thermal conductivity by introducing the point defects, . The method paves the way for obtaining high‐performance TE properties in SnSe crystals using multipoint‐defect synergy via a step‐by‐step multielement doping methodology.

492. Q.X. Long, J. Zhou, Q. Sun, Y. Du, S. Liu, Z. Jin, Q. Yao, J. Deng, H. Zhou, S.L. Shang and Z.K. Liu, Experimental isothermal section of the Nb-Ni-Ru ternary system at 1100  °C, J Alloys Compd., 810 (2019) 1902059

DOI: 10.1016/j.jallcom.2019.151801

491. L. Zhu, X. Peng, S. L. Shang, M. T. Kwasny, T. J. Zimudzi, X. D. Yu, N. Saikia, J. Pan, Z. K. Liu, G. N. Tew, W. E. Mustain, M. Yandrasits, and M. A. Hickner, High performance anion exchange membrane fuel cells enabled by fluoropolyolefin membranes, Adv. Funct. Mater., 29 (2019) 1902059

DOI: 10.1002/adfm.201902059

Abstract: Although the peak power density of anion exchange membrane fuel cells (AEMFCs) has been raised from ≈0.1 to ≈1.4 W cm−2 over the last decade, a majority of AEMFCs reported in the literature have not been demonstrated to achieve consistently high performance and steady‐state operation. Poly(olefin)‐based AEMs with fluorine substitution on the aromatic comonomer show considerably higher dimensional stability compared to samples that do not contain fluorine. More importantly, fluorinated poly(olefin)‐based AEMs exhibit high hydroxide conductivity without excessive hydration due to a new proposed mechanism where the fluorinated dipolar monomer facilitates increased hydroxide dissociation and transport. Using this new generation of AEMs, a stable, high‐performance AEMFC is operated for 120 h. When the fuel cell configuration is subjected to a constant current density of 600 mA cm−2 under H2/O2 flow, the cell voltage declines only 11% (from 0.75 to 0.67 V) for the first 20 h during break‐in and the cell voltage loss is low (0.2 mV h−1) over the subsequent 100 h of cell testing. The ease of synthesis, potential for low‐cost commercialization, and remarkable ex situ properties and in situ performance of fluoropoly(olefin)‐based AEM renders this material a benchmark membrane for practical AEMFC applications.

490. B. Bocklund, R. Otis, A. Egorov, A. Obaied, I. Roslyakova, Z.-K. Liu, ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: Application to Cu–Mg, MRS Communications, 9(2) (2019) 618-627.

DOI: 10.1557/mrc.2019.59

489. Yi Wang , Xiaoyu Chong, Yong-Jie Hu, Shun-Li Shang, Fivos R. Drymiotis, Samad A. Firdosy, Kurt E. Star, Jean-Pierre Fleurial, Vilupanur A. Ravi, Long-Qing Chen, and Zi-Kui Liu, An alternative approach to predict Seebeck coefficients: Application to La3-xTe4, Scr. Mater. 169 (2019) 87-91 .

DOI: 10.1016/j.scriptamat.2019.05.014

488. Zi‐Kui Liu, Bing Li, Henry Lin, , Multi-scale Entropy and Its Implications to Critical Phenomena, Emergent Behaviors, and Information, J. Phase Equilib. Diffus. 40 (2019) 508-521.

DOI: 10.1007/s11669-019-00736-w

487. C. Zhang, X. Jiang, R. Zhang, X. Wang, H. Yin, X. Qu Z.-K. Liu, High-throughput thermodynamic calculations of phase equilibria in solidified 6016 Al-alloys, Comput. Mater. Sci 167 (2019) 19-24.

DOI: 10.1016/j.commatsci.2019.05.022

486. N.H. Paulson, B.J. Bocklund, R.A. Otis, Z.-K. Liu, M. Stan, Quantified uncertainty in thermodynamic modeling for materials design, Acta Mater. 174 (2019) 9-15.

DOI: 10.1016/j.actamat.2019.05.017

485. M. J. Zhou, Y. Wang, Y. Ji, Z. K. Liu , L. Q. Chen, C. W. Nan, First-principles calculations of lattice dynamics and thermodynamic properties for pre-perovskite PbTiO3, Acta Mater. 171 (2019) 146-153.

DOI: 10.1016/j.actamat.2019.04.008

484. W. Y. Wang, B. Tang, S. L. Shang, J. W. Wang, S. L. Li, Y. Wang, J. Zhu, S. Y Wei, J. Wang, K. A. Darling, S. N. Mathaudhu, Y. G. Wang, Y. Ren, X. D. Hui, L. J. Kecskes, J. S. Li, and Z. K. Liu, Local lattice distortion mediated formation of stacking faults in Mg alloys, Acta Mater., 170 (2019) 231-239.

DOI: 10.1016/j.actamat.2019.03.030

483. Z. Zhang, M. Y. Chu, X. S. Zhao, K. Li, S. L. Shang, and Z. K. Liu, Thermodynamic modeling of the Si-Y system aided by first-principles and phonon calculations, CALPHAD, 65 (2019),282-290.

DOI: 10.1016/j.calphad.2019.03.009

482. H. Yan, Z. X. Feng, S. L. Shang, X. N. Wang, Z. X. Hu, J. H. Wang, Z. W. Zhu, H. Wang, Z. H. Chen, H. Hua, W. K. Lu, J. M. Wang, P. X. Qin, H. X. Guo, X. R. Zhou, Z. G. G. Leng, Z. K. Liu, C. B. Jiang, J. M. D. Coey, and Z. Q. Liu, A piezoelectric strain-controlled antiferromagnetic memory insensitive to magnetic fields, Nature Nanotechnology, 14 (2019) 131-136. Editors’ Choice in Science: J. Stajic, “Strain controls antiferromagnetism”, Science 363 (2019) 596.

DOI: 10.1038/s41565-018-0339-0 | URL: content/363/6427/596.6?rss=1

481. Z. X. Yu, S. L. Shang, Y. G. Li, H. P. Yennawar, D. W. Wang, Y. Gao, H. Huang, G. X. Li, T. E. Mallouk, Z. K. Liu, and D. H. Wang, Synthesis and understanding of Na11Sn2PSe12 with enhanced ionic conductivity for all-solid-state Na-ion battery, Energy Storage Mater., 17 (2019) 70-77

DOI: 10.1016/j.ensm.2018.11.027

480. S. L. Shang, Y. Wang, T. J. Anderson, and Z. K. Liu, Achieving accurate energetics beyond (semi-)local density functional theory: Illustrated with transition metal disulfides, Cu2ZnSnS4, and Na3PS4 related semiconductors, Phys. Rev. Mater., 3 (2019) 015401

DOI: 10.1103/PhysRevMaterials.3.015401

479. W.Y. Wang, J. Li, W. Liu, Z.K. Liu, Intergrated computational materials engineering for advanced materials: A brief review, Comput. Mater. Sci, 158 (2019) 42-48

DOI: 10.1016/j.commatsci.2018.11.001

478. A. Leineweber, C. Wolf, P. Kalankea, C. Schimpf, H. Becker, S. L. Shang, and Z.K. Liu, From random stacking faults to polytypes: A 12-layer NiSn4 polytype, J Alloys Compd., 774 (2019) 265-273

DOI: 10.1016/j.jallcom.2018.09.341

477. J. Liu, P. Guan, C. N. Marker, N. D. Smith, N. Orabona, S. L. Shang, H. Kim and Z. K. Liu, Thermodynamic properties and phase stability of the Ba-Bi system: A combined computational and experimental study, Journal of Alloys and Compounds, 771 (2019) 281-289

DOI: 10.1016/j.jallcom.2018.08.324

2018 (476 - 438)

476. U. Sarder, T. Ahmed, W. Yi, R. Kozubski, Z.K. Liu, I.V. Belova, G.E. Murch, Mass and Thermal Transport in Liquid Cu-Ag alloys, Philos. Mag. , 99 (2018) 468-491

DOI: 10.1080/14786435.2018.1546958

475. Z. Luo, Y. Du, S. Tang, Y. Pan, H. Mao, Y. Peng, W. Liu and Z.K. Liu, Phase field simulation of the phase separation in the TiC-ZrC-WC system, CALPHAD, 63 (2018) 190-195

DOI: 10.1016/j.calphad.2018.10.001

474. Kim, A.J. Ross, S.L. Shang, Y. Wang, L.J. Kecskes and Z.K. Liu, First-principles calculations and thermodynamic modelling of long periodic stacking ordered (LPSO) phases in Mg-Al-Gd, Materiala, 4 (2018) 192-202

DOI: 10.1016/j.mtla.2018.09.013

473. Y. Wang, Y.J Hu, B. Bocklund, S.L. Shang, B.C. Zhou, Z.K. Liu, and L.Q. Chen, First-Principles Thermodynamic Theory of Seebeck Coefficients, Phys. Rev. B, 98 (2018) 224101

DOI: 10.1103/PhysRevB.98.224101

472. Z. Li, S. L. Shang, J. Y. Shen, P. H. Liao, Z. K. Liu, and T. J. Anderson, Thermodynamic assessment of the Ag-Se system aided by first-principles calculations, Journal of Phase Equilibria and Diffusion, 39 (2018) 870-881

DOI: 10.1007/s11669-018-0683-7

471. X.Y. Chong, P.W. Guan, Y. Wang, S.L. Shang, J. Paz Soldan Palma, F. Drymiotis, R. Vilapanur, S. Kurt, J.P. Fleurial and Z.K. Liu, Understanding The Intrinsic P-type Behavior and Phase Stability of Thermoelectric α-Mg3Sb2, ACS Appl. Energy Mater, 1 (2018) 6600-6608

DOI: 10.1021/acsaem.8b01520

470. Q. Gao, H. Zhang, R. Yang, Z. Fan, Y. Liu, J. Wang, X. Geng, Y. Gao, S. Shang, Y. Du, and Z.K. Liu, Effect of alloying elements on the stacking fault energies of dilute Al-based alloys, J. Min. Metall. Sect. B-Metall., 54 (2018) 185-196.

DOI: 10.2298/JMMB180107007G

Abstract: A systematic study of the stacking fault energy (?SF) for the dilute Al-based alloys (Al23X, Al47X and Al71X, where X = Al, Ag, Be, Ca, Cd, Co, Cu, Cr, Fe, Ga, Ge, Hf, In, K, La, Li, Mn, Mg, Ni, Na, Pb, Sc, Sn, Sr, Si, Ti, V, Zn, and Zr) has been performed by means of first-principles calculations. Alias shear deformation is adopted in the present investigations. The presently calculated ?SF for Al is in favorable accordance with experimental and other theoretical data. For the targeted elements, the calculations indicate that Na, Si, K, Ca, Sc, Ga, Ge, Sr, Zr, In, Sn, La, Hf, and Pb, in any concentration we considered, decrease the ?SF of Al, while Ag, Be, Cd, Co, Cu, Cr, Fe, Li, Mn, Mg, Ni, Ti, V, and Zn increase the ?SF of Al, when the concentration of alloying elements is 1.39 at. % in the system. With increasing concentration of alloying elements, Li, Mg, V, Ti, and Cd change from increasing the ?SF of Al to decreasing it, based on present investigations. Among the alloying elements, which decrease the ?SF of Al, La decreases the ?SF most significantly. It is also found that the ?SF of Al-X generally decreases with the increase of equilibrium volume. The results obtained in the present work provide an insight into the design of Al based alloys.

469. Z. Luo, Y. Du, H. Mao, S. Tang, Y. Peng and Z.K. Liu, Phase field simulation of the lamellar precipitation in the TiC-ZrC system, Ceram. Int., 44 (2018) 22041-22044

DOI: 10.1016/j.ceramint.2018.08.299

468. C. Z. Hargather, S. L. Shang, and Z. K. Liu , A comprehensive first-principles study of solute elements in dilute Ni alloys: Diffusion coefficients and their implications to tailor creep rate, Acta Mater, 157 (2018) 126-141.

DOI: 10.1016/j.actamat.2018.07.020

467. A. J. Ross, T. Gheno, P. K. Ray, M. J. Kramer, X. L. Liu, G. Lindwall, B. Zhou, S. L. Shang, B. Gleeson, and Z. K. Liu, A first-principles based description of the Hf-Ni system supported by high-temperature synchrotron experiments, Thermochimica Acta, 668 (2018) 142-151.

DOI: 10.1016/j.tca.2018.08.011

466. Z.K. Liu , Ocean of Data: Integrating first-principles calculations and CALPHAD modeling with machine learning, , Journal of Phase Equilibria and Diffusion, 39 (2018) 635–649.

DOI: 10.1007/s11669-018-0654-z

465. C. Jiang , Z.K. Liu , Revisiting the phase stability in Ni-X (X=Mo, Ti, In) systems using ab initio calculations, , Journal of Phase Equilibria and Diffusion, 39 (2018) pp 584–591.

DOI: 10.1007/s11669-018-0646-z

464. Y. Wu, J. Si, D. Lin, T. Wang, W.Y. Wang, Y. Wang, Z.K. Liu, X. Hui , _ Phase stability and mechanical properties of AlHfNbTiZr high-entropy alloys_, Mater. Sci. Eng. A, 724 (2018) 249-259. .

DOI: 10.1016/j.msea.2018.03.071

463. J.H. Kang, L. Xie, Y. Wang, H. Lee, N. Campbell, J. Jiang, P.J. Ryan, D.J. Keavney, J.W. Lee, T.H. Kim, X. Pan, L.Q. Chen, E.E. Hellstrom, M.S. Rzchowski, Z.K. Liu, and C.B. Eom, Control of Epitaxial BaFe2As2 Atomic Configurations with Substrate Surface Terminations, , Nano Letters, 18 (2018) 6347–6352

DOI: 10.1021/acs.nanolett.8b02704

462. J. Zhu, Y. Wang, K. Lu, J. Chen, Z.K. Liu, X. Hui , Super-High Strength Mg-7.5Al-0.8Zn Alloy Prepared by Rapidly Solidified Powder Metallurgy and Low Temperature Extrusion, Adv. Eng. Mater, 20 (2018) 1700712. .

DOI: 10.1002/adem.201700712

Abstract: In this work, Mg–7.5Al–0.8Zn alloy with super‐high tensile strength are fabricated by rapidly solidified powder metallurgy (RS/PM) and low temperature extrusion technology. By reducing extrusion temperature from 340 to 170 °C, the α‐Mg grains are significantly refined and numerous nanoscale β‐Mg17Al12 particles are obtained. The RS/PM alloy extruded at 170 °C possesses the lowest grain size of ≈550 nm. The nanoscale β‐phase particles stimulate the nucleation of dynamically recrystallized (DRXed) grains and restrain the growth of DRXed grains. The RS/PM alloy extruded at 170 °C exhibits mechanical properties with a tensile yield strength of 448 MPa, an ultimate tensile strength of 480 Mpa, and a microhardness of 137 HV. These excellent mechanical properties result from low temperature extrusion are mainly attributed to the ultra‐fine DRXed grains and the high‐density dislocations and subgrains.

461. Z. Chen, Z. K. Liu, J.C. Zhao , Experimental Determination of Impurity and Interdiffusion Coefficients in Seven Ti and Zr Binary Systems Using Diffusion Multiples, Metallurgical and Materials Transactions A, 49 (2018) 3108-3116.

DOI: 10.1007/s11661-018-4645-9

460. H. Kim, W. Y. Wang, S.L. Shang, L. Kecskes, K. Darling, Z. K. Liu, Elastic Properties of Long Periodic Stacking Ordered Phases in Mg-Gd-Al Alloys: A First-Principles Study, INTERMETALLICS, 98 (2018) 18-27.

DOI: 10.1016/j.intermet.2018.04.009

459. L.D. Bobbio, B. Bocklund, R. Otis, J.P. Borgonia, R.P. Dillon, A.A. Shapiro, B. McEnerney, Z.-K. Liu, A.M. Beese, Experimental analysis and thermodynamic calculations of an additively manufactured functionally graded material of V to Invar 36, J. Mater. Res. 33 (2018) 1642-1649

DOI: 10.1557/jmr.2018.92

Abstract:

458. Y.J. Hu, J. Paz Soldan Palma, Y. Wang, S.A Firdosy, K.E Star, J.P. Fleurial, V. Ravi and Z.K. Liu, Thermodynamic modeling of La-Te system aided by first-principles calculations, Calphad, 61 (2018) 227-236.

DOI: 10.1016/j.calphad.2018.03.003

457. A. van de Walle, C. Nataraj, Z.K. Liu , _The Thermodynamic Database Database _, Calphad 61 (2018) 173-178.

DOI: 10.1016/j.calphad.2018.04.003

456. H. P. Nair, Y. Liu, J. P. Ruf, N. J. Schreiber, S. L. Shang, D. J. Baek, B. H. Goodge, L. F. Kourkoutis, Z. K. Liu, K. M. Shen, and D. G. Schlom, Synthesis science of SrRuO3 and CaRuO3 epitaxial films with high residual resistivity ratios, APL Materials. 6 (2018) 046101

DOI: 10.1063/1.5023477

Abstract: Epitaxial SrRuO3 and CaRuO3 films were grown under an excess flux of elemental ruthenium in an adsorption-controlled regime by molecular-beam epitaxy (MBE), where the excess volatile RuOx (x = 2 or 3) desorbs from the growth front leaving behind a single-phase film. By growing in this regime, we were able to achieve SrRuO3 and CaRuO3 films with residual resistivity ratios (ρ300 K/ρ4 K) of 76 and 75, respectively. A combined phase stability diagram based on the thermodynamics of MBE (TOMBE) growth, termed a TOMBE diagram, is employed to provide improved guidance for the growth of complex materials by MBE.

455. S. L. Shang, Y. Wang, B. Gleeson, and Z. K. Liu, Understanding slow-growing alumina scale mediated by reactive elements: Perspective via local metal-oxygen bonding strength, Script. Mater. 150 (2018) 139-142

DOI: 10.1016/j.scriptamat.2018.03.002

454. C. Marker, S. L. Shang, J. C. Zhao, and Z. K. Liu, Thermodynamic description of the Ti-Mo-Nb-Ta-Zr system and its implications for phase stability of Ti bio-implant materials, CALPHAD, 61 (2018) 72-84

DOI: 10.1016/j.calphad.2018.02.004

453. L. Du, S. Wang, Y. Du, L. Qiu, Z. Chen, X. Chen, Z.k. Liu, C. Zhang, Deposition of CVD-TiCN and TiAlN coatings guided with thermodynamic calculations, Int. J. Mater. Res. 109 (2018) 277-283

DOI: 10.3139/146.111613

Abstract: The chemical vapor deposition (CVD) of TiCN and TiAlN coatings was investigated through thermodynamics calculations and key experiments. Based on the established CVD phase diagrams, TiCN coating was prepared by the low-pressure CVD method. It was found that the measured atomic fractions of C, N and Ti in the TiCN coating agree reasonably with the calculation results. For the TiAlN coating, CVD phase diagrams suggest that the deposition temperature and the ratio of AlCl3 to NH3 could remarkably affect the Al content in the coating. The present work leads to a better agreement with the experimental data than the previous calculations for Al content in the TiAlN coating. It is expected that the current work is of interest for further experimental investigations on CVD hard coatings.

452. Z. X. Yu, S. L. Shang, Y. Gao, D. W. Wang, X. L. Li, Z. K. Liu, and D. H. Wang, A quaternary sodium superionic conductor – Na10.8Sn1.9PS11.8, Nano Energy. 47 (2018) 325-330

DOI: 10.1016/j.nanoen.2018.01.046

451. T. Frueh, C. Marker, E. R. Kupp, C. Compson, J. Atria, J. L. Gary, Z.-K. Liu, and G. L. Messing , Powder Chemistry Effects on the Sintering of MgO-doped Specialty Al2O3, J. Am. Cerm Soc. (2018) 1-13

DOI: 10.1111/jace.15427

Abstract: In this work, we investigate the effects of powder chemistry on the sintering of MgO‐doped specialty alumina. The stages at which MgO influences densification of Al2O3 were identified by comparing dilatometry measurements and the sintering kinetics of MgO‐free and MgO‐doped specialty alumina powders. MgO is observed to reduce the grain boundary thickness during densification using TEM. We show that MgO increases the solubility of SiO2 in alumina grains near the boundaries using EDS. First‐principles DFT calculations demonstrate that the co‐dissolution of MgO and SiO2 in alumina is thermodynamically favored over the dissolution of MgO or SiO2 individually in alumina. This study experimentally demonstrates for the first time that removal of SiO2 from the grain boundaries is a key process by which MgO enhances the sintering of alumina.

450. L.D. Bobbio, B. Bocklund, R. Otis, J.P. Borgonia, R.P. Dillon, A.A. Shapiro, B. McEnerney, Z.-K. Liu, A.M. Beese, Characterization of a functionally graded material of Ti-6Al-4V to 304L stainless steel with an intermediate V section., J. Alloys Compd. 742 (2018) 1031-1036

DOI: 10.1016/j.jallcom.2018.01.156

449. W.W. Xu, S.L. Shang, C.P. Wang, T.Q. Gang, Y.F. Huang, L.J. Chen, X.J. Liu, Z.K. Liu, Accelerating exploitation of Co-Al-based superalloys from theoretical study, Mater. Design, 142, (2018) 139-148

DOI: 10.1016/j.jallcom.2018.01.156

448. K. Wang, S. L. Shang, Y. Wang, Z. K. Liu, and F. Liu, Martensitic transition in Fe via Bain path at finite temperatures: A comprehensive first-principles study, Acta Mater. 147, (2018) 261-276

DOI: 10.1016/j.actamat.2018.01.013

447. Q. Li, W. Chen, J. Zhong, L. Zhang, Q. Chen, Z.K. Liu, On sluggish diffusion in fcc Al-Co-Cr-Fe-Ni high-entropy alloys: an experimental and numerical study, Metals, 8(1), (2018) 16

DOI: 10.3390/met8010016

Abstract: High-throughput measurement using the numerical inverse method combined with the diffusion multiple technique was employed to determine the composition-dependent interdiffusion coefficients in fcc Al–Co–Cr–Fe–Ni high-entropy alloys at 1273, 1323, and 1373 K. The reliability of the obtained interdiffusion coefficients was confirmed by comparing the model-predicted composition/interdiffusion flux profiles with the experimental data. The tracer diffusivities of the components were then predicted based on the obtained interdiffusion coefficients and the simplified thermodynamic description. The diagonal interdiffusion coefficients in the present high-entropy alloys were comprehensively compared with those in conventional fcc alloys. Therefore, the sluggish diffusion effect does not apply for all the elements in the present fcc Al–Co–Cr–Fe–Ni high-entropy alloys. A similar result was also observed for the evaluated tracer diffusivities.

446. V. R. M. Reddy, G. Lindwall, B. Pejjai, S. Gedi, K.T. R. Reddy, M. Sugiyama, Z. K. Liu, C. Park, α-SnSe thin film solar cells produced by selenization of magnetron sputtered tin precursors, Solar Energy Materials and Solar Cells, 176, (2018) 251-258

DOI: 10.1016/j.solmat.2017.12.003

445. Y. Wang, Y.J. Hu, S.A. Firdosy, K.E. Star, J.P. Fleurial, V.A. Ravi, L.Q. Chen, S.L. Shang, and Z.K. Liu, First-principles Calculations of Lattice Dynamics and Thermodynamic Properties for Yb14MnSb11, J. Appl. Pyhs. 123, (2018) 045102

DOI: 10.1063/1.5013601

Abstract: Systematic first-principles calculations were performed to study the lattice dynamics of Yb14MnSb11 and hence to obtain a wide range of its thermodynamic properties at high temperatures. The calculated results were analyzed in terms of the lattice contribution and the electronic contribution, together with a comparison with a collection of experimental thermochemical data. At 0 K, the electronic density of states showed the typical feature of a p-type semiconductor—a small amount of unoccupied electronic states exclusively made of the major spin by a range of ∼0.6 eV above the Fermi energy. It showed that the Mn atom had a ferromagnetic spin moment of ∼4 μB. As a semiconductor, it was found that the electronic contribution to the heat capacity was substantial, with an electronic heat capacity coefficient of ∼0.0006 J/mole-atom/K2.

444. Z. Q. Liu, J. H. Liu, M. D. Biegalski, J.-M. Hu, S. L. Shang, Y. Ji, J. M. Wang, S. L. Hsu, A. T. Wong, M. Cordill, B. Gludovatz, C. Marker, H. Yan, Z. X. Feng, L. You, M. W. Lin, T. Z. Ward, Z. K. Liu, C. B. Jiang, L. Q. Chen, R. O. Ritchie, H. M. Christen, and R. Ramesh, Electrically Reversible Cracks in an Intermetallic Film Controlled by an Electric Field, Nat. Commun. 9, (2018) 41

DOI: 10.1038/s41467-017-02454-8

Abstract: Cracks in solid-state materials are typically irreversible. Here we report electrically reversible opening and closing of nanoscale cracks in an intermetallic thin film grown on a ferroelectric substrate driven by a small electric field (~0.83 kV/cm). Accordingly, a nonvolatile colossal electroresistance on–off ratio of more than 108 is measured across the cracks in the intermetallic film at room temperature. Cracks are easily formed with low-frequency voltage cycling and remain stable when the device is operated at high frequency, which offers intriguing potential for next-generation high-frequency memory applications. Moreover, endurance testing demonstrates that the opening and closing of such cracks can reach over 107 cycles under 10-μs pulses, without catastrophic failure of the film.

443. P.-W. Guan, and Z.-K. Liu, A hybrid functional study of native point defects in Cu2SnS3: implications for reducing carrier recombination, Physical Chemistry Chemical Physics, 20 (2018) 256-261.

DOI: 10.1039/C7CP06891C

Abstract:

Study of defect chemistry in the earth-abundant solar material Cu2SnS3 reveals abundant deep centers causing recombination under typical experimental conditions.

442. Y. Wang, Y.J. Hu, X. Chong, J. Paz Soldan Palma, S.A. Firdosy, K.E. Star, J.P. Fleurial, V.A. Ravi, SLi S.L. Shang, L.Q. Chen, and Z.K. Liu, Quasiharmonic Calculations of Thermodynamic Properties for La3-xTe4 System, Comput. Mater. Sci. 142 (2018) 417-426.

DOI: 10.1016/j.commatsci.2017.10.036

441. W. Y. Wang, F. Xue, Y. Zhang, S. L. Shang, Y. Wang, K. A. Darling, L. J. Kecskes, J. S. Li, X. Hui, Q. Feng, and Z. K. Liu, Atomic and electronic basis for the solutes strengthened (010) anti-phase boundary of L12 Co3(Al, TM) phase: A comprehensive first-principles study, . Acta Materialia, 145 (2018) 30-40.

URL: science/article/pii/S135964541730900X

440. Z. Li, N. Miaoa, J. Zhou, Z. Sun, Z. K. Liu, H. Xu, High thermoelectric performance of few-quintuple Sb2Te3 nanofilms, , Nano Energy 43 (2018) 285–290

DOI: 10.1016/j.nanoen.2017.11.043

439. C. N. Marker, S.L. Shang, J. C. Zhao, and Z. K. Liu, Effects of alloying elements on the elastic properties of bcc Ti-X alloys from first-principles calculations, Comput. Mater. Sci. 142 (2018) 215-226

DOI: 10.1016/j.commatsci.2017.10.016

438. Y. Wang, M. Yan, Q. Zhu, W.Y. Wang, Y. Wu, X. Hui, R. Otis, S.L. Shang, Z.K. Liu, and L.Q. Chen, Computation of Entropies and Phase Equilibria in Refractory V-Nb-Mo-Ta-W High-Entropy Alloys, . Acta Mater. 143 (2018) 88-101.

DOI: 10.1016/j.actamat.2017.10.017

2017 (437 - 402)

437. H. Paik, Z. Chen, E. Lochocki, A. Seidner, A. K. Verma, N. Tanen, J. Park, M. Uchida, S. L. Shang, B. C. Zhou, M. Brützam, R. Uecker, Z. K. Liu, D. Jena, K. M. Shen, D. Muller, and D. G. Schlom, , Adsorption-controlled growth of La-doped BaSnO3 by molecular-beam epitaxy, . APL Materials, 5 (2017) 116107.

DOI: 10.1063/1.5001839

Abstract: Epitaxial La-doped BaSnO3 films were grown in an adsorption-controlled regime by molecular-beam epitaxy, where the excess volatile SnOx desorbs from the film surface. A film grown on a (001) DyScO3 substrate exhibited a mobility of 183 cm2 V−1 s−1 at room temperature and 400 cm2 V−1 s−1 at 10 K despite the high concentration (1.2 × 1011 cm−2) of threading dislocations present. In comparison to other reports, we observe a much lower concentration of (BaO)2 Ruddlesden-Popper crystallographic shear faults. This suggests that in addition to threading dislocations, other defects—possibly (BaO)2 crystallographic shear defects or point defects—significantly reduce the electron mobility.

436. Y.J. Hu, Y. Wang, S. Firdosy, K. Star, J.P. Fleurial, V. Ravi and Z.K. Liu, First-principles calculations and thermodynamic modeling of the Yb-Ni binary system, CALPHAD, 59 (2017) 207-217.

DOI: 10.1016/j.calphad.2017.09.004

435. P.-W. Guan, S.-L. Shang, G. Lindwall, T. Anderson, Z.-K. Liu, Thermodynamic modeling of phase equilibria and defect chemistry in the Zn-S system, CALPHAD, 59 (2017) 171-181.

DOI: 10.1016/j.calphad.2017.10.006

434. Y.J. Hu, M.R. Fellinger, B.G. Butler, Y. Wang, K.A. Darling, L.J. Kecskes, D.R. Trinkle and Z.K. Liu, Solute-induced solid-solution softening and hardening in bcc tungsten, Acta Mat. 141 (2017) 304-316.

DOI: 10.1016/j.actamat.2017.09.019

433. C. N. Marker, S.L. Shang, J. C. Zhao, and Z. K. Liu, Elastic knowledge base of bcc Ti alloys from first-principles calculations and CALPHAD-based modeling, Comput. Mater. Sci. 140 (2017) 121-139.

DOI: 10.1016/j.commatsci.2017.08.037

432. A. J. Ross, H. Z. Fang, S. L. Shang, G. Lindwall and Z. K. Liu, A curved pathway for oxygen interstitial diffusion in aluminum, Comput. Mater. Sci. 140 (2017) 47-54.

DOI: 10.1016/j.commatsci.2017.08.014

431. R. Otis, M. Waje, G. Lindwall, T. Jefferson, J. Lange, and, Z.-K. Liu, Zinc-Induced Embrittlement in Nickel-Base Superalloys by Simulation and Experiment, Philos. Mag. Lett. 97 (2017) 335-342.

DOI: 10.1080/09500839.2017.1356478

430. X. L. Liu, S. L. Shang, Y. J. Hu, Y. Wang, Y. Du, and Z. K. Liu, Insight into γ-Ni/γ’-Ni3Al interfacial energy affected by alloying elements, Mater. Design 133 (2017) 39-46.

DOI: 10.1016/j.matdes.2017.07.028

429. K. Mathew, J. Montoya, A. Faghnaninia, S. Dwarakanath, M. Aykol, H. Tang, I. Chu, T. Smidt, B. Bocklund, Z.-K. Liu, J. Neaton, S. P. Ong, K. Persson, & A. Jain., Atomate: A High-Level Interface to Generate, Execute, and Analyze Computational Materials Science Workflows, . Comput. Mater. Sci., 139 (2017) 140-152.

DOI: 10.1016/j.commatsci.2017.07.030

428. W. Y. Wang, J. Wang, D. Y. Lin, C. X. Zou, Y. D. Wu, S. L. Shang, K. A. Darling, Y. G. Wang, X. Hui, J. S. Li, P. K. Liaw, L. J. Kecskes,and Z. K. Liu, Revealing the microstates of BCC equiatomic high entropy alloys, . Journal of Phase Equilibria and Diffusion, 38 (2017) 404-415.

DOI: 10.1007/s11669-017-0565-4

427. W. Y. Wang, Y. Wang, S. L. Shang, K. A. Darling, H. Kim, B. Tang, H. C. Kou, S. N. Mathaudhu, X. Hui, J. S. Li, L. Kecskes, and Z. K. Liu, Strengthening Mg alloys by Self-dispersed Nano-lamellar Faults, . Materials Research Letters, 5 (2017) 415-425.

DOI: 10.1080/21663831.2017.1308973

426. J. J. Zhou, J. Zhong, L. Chen, L. J. Zhang, Y. Du, Z. K. Liu, and P. H. Mayrhofer, Phase equilibria, thermodynamics and microstructure simulation of metastable spinodal decomposition in c-Ti1-xAlxN coatings, CALPHAD 56 (2017) 92-101.

DOI: 10.1016/j.calphad.2016.12.006

425. Eva H. Smith, Jon F. Ihlefeld, Colin A. Heikes, Hanjong Paik, Yuefeng Nie, Carolina Adamo, Tassilo Heeg, Zi-Kui Liu, and Darrell G. Schlom, Exploiting kinetics and thermodynamics to grow phase-pure complex oxides by molecular-beam epitaxy under continuous codeposition, Phys. Rev. Materials 1 (2017) 023403.

DOI: 10.1103/PhysRevMaterials.1.023403

424. P.-W. Guan, S.-L. Shang, G. Lindwall, T. Anderson, Z.-K. Liu, Phase stability of the Cu-Sn-S system and optimal growth conditions for earth-abundant Cu2SnS3 solar materials, , Solar Energy 155 (2017) 745–757.

DOI: 10.1016/j.solener.2017.07.017

423. S. H. Zhang, I. J. Beyerlein, D. Legut, Z. H. Fu, Z. Zhang, S. L. Shang, Z. K. Liu, T. C. Germann, and R. F. Zhang, Effect of strain on the stacking fault energies, dislocation core structure and Peierls stress of magnesium and its alloys, Phys. Rev. B 95 (2017) 224106.

DOI: 10.1103/PhysRevB.95.224106

422. W. Y. Wang, S. L. Shang, Y. Wang, F. B. Han, K. A. Darling, Y. D. Wu, X. Xie, O. N. Senkov, J. S. Li, X. Hui, K. A. Dahmen, P. K. Liaw, L. J. Kecskes,and Z. K. Liu, Atomic and electronic basis for the serrations of refractory high entropy alloys, . npj Computational Materials 3 (2017) 23

DOI: 10.1038/s41524-017-0024-0

Abstract: Refractory high-entropy alloys present attractive mechanical properties, i.e., high yield strength and fracture toughness, making them potential candidates for structural applications. Understandings of atomic and electronic interactions are important to reveal the origins for the formation of high-entropy alloys and their structure−dominated mechanical properties, thus enabling the development of a predictive approach for rapidly designing advanced materials. Here, we report the atomic and electronic basis for the valence−electron-concentration-categorized principles and the observed serration behavior in high-entropy alloys and high-entropy metallic glass, including MoNbTaW, MoNbVW, MoTaVW, HfNbTiZr, and Vitreloy-1 MG (Zr41Ti14Cu12.5Ni10Be22.5). We find that the yield strengths of high-entropy alloys and high-entropy metallic glass are a power-law function of the electron-work function, which is dominated by local atomic arrangements. Further, a reliance on the bonding-charge density provides a groundbreaking insight into the nature of loosely bonded spots in materials. The presence of strongly bonded clusters and weakly bonded glue atoms imply a serrated deformation of high-entropy alloys, resulting in intermittent avalanches of defects movement.

421. R. Zhao, Y. Wang, D. Deng, X. Luo, W.J. Lu, Y.P. Sun, Z.K. Liu, L.Q. Chen, and J. Robinson, Tuning Phase Transitions in 1T-TaS2 via the Substrate, Nano Lett. 17 (2017) 3471-3477.

DOI: 10.1021/acs.nanolett.7b00418

420. S. L. Shang, Z. X. Yu, Y. Wang, D. H. Wang, and Z. K. Liu, Origin of outstanding phase and moisture stability in Na3P1-xAsxS4 superionic conductor, ACS Appl. Mater. Interfaces 9 (2017) 16261-16269.

DOI: 10.1021/acsami.7b03606

419. Q. Yao, S.L. Shang, K. Wang, F. Liu, Y. Wang, Q. Wang, T. Lu, Z.K. Liu, Phase stability, elastic and thermodynamic properties of the L12 (Co,Ni)3(Al,Mo,Nb) phase from first-principles calculations, J. Mater. Res. 32 (2017) 2100-2108.

DOI: 10.1557/jmr.2017.8

Abstract:

418. J. Zhu, X. H. Chen, L. Wang, W. Y. Wang, Z. K. Liu, J. X. Liu, and X. Hui, High strength Mg-Zn-Y alloys reinforced synergistically by Mg12ZnY phase and Mg3Zn3Y2 particle, . Journal of Alloys and Compounds, 2017, 703:508-516.

DOI: 10.1016/j.jallcom.2017.02.012

417. C. M. Marker, S. L. Shang, X. L. Liu, G. Lindwall, Z.-K. Liu, First-principles calculations and thermodynamic model in of the Sn-Ta system, CALPHAD 57 (2017) 46-54.

DOI: 10.1016/j.calphad.2017.03.001

416. Z. X. Yu,* S. L. Shang,* J. H. Seo, D. W. Wang, X. Y. Luo, Q. Q. Huang, S. R. Chen, J. Lu, X. L. Li, Z. K. Liu and D. H. Wang, Exceptionally high ionic conductivity in Na3P0.62As0.38S4 with improved moisture stability for solid-state sodium-ion batteries, Adv. Mater. 29 (2017) 1605561. *Contributed Equally.

DOI: 10.1002/adma.201605561

415. Z. K. Liu, S. L. Shang, and Y. Wang, Fundamentals of thermal expansion and thermal contraction, Materials 2017, 10(4), 410

DOI: 10.3390/ma10040410

Abstract: Thermal expansion is an important property of substances. Its theoretical prediction has been challenging, particularly in cases the volume decreases with temperature, i.e., thermal contraction or negative thermal expansion at high temperatures. In this paper, a new theory recently developed by the authors has been reviewed and further examined in the framework of fundamental thermodynamics and statistical mechanics. Its applications to cerium with colossal thermal expansion and Fe3Pt with thermal contraction in certain temperature ranges are discussed. It is anticipated that this theory is not limited to volume only and can be used to predict a wide range of properties at finite temperatures.

414. R. A. Otis and Z. K. Liu, High throughput thermodynamic modeling and uncertainty quantification for ICME, , JOM May 2017, Volume 69, Issue 5, pp 886–892.

DOI: 10.1007/s11837-017-2318-6

413. L. Zhu, D. Sang, Y. Wang, Y. Guo, Z. Fu, Z. Fan, M.A. Hickner, Z.K. Liu, L.Q. Chen , An Insight into the Mechanism of Thermal Stability of α-Diimine Nickel Complex in Catalyzing Ethylene Polymerization, Organometallics 36, 1196–1203 (2017)

DOI: 10.1021/acs.organomet.7b00066

412. T. Gheno, B. C. Zhou, A.J. Ross, X. Liu, G. Lindwall, Z-K. Liu, and B. Gleeson, A thermodynamic approach to guide reactive element doping: Hf additions to NiCrAl, . Oxidation of Metals 87, 297-310 (2017).

DOI: 10.1007/s11085-016-9706-0

411. Y. Finkelstein, R. Moreh, S. L. Shang, Y. Wang, and Z. K. Liu, Quantum behavior of water nano-confined in beryl, J. Chem. Phys. 146 (2017) 124307.

DOI: 10.1063/1.4978397

Abstract: The proton mean kinetic energy, Ke(H), of water confined in nanocavities of beryl (Be3Al2Si6O18) at 5 K was obtained by simulating the partial vibrational density of states from density functional theory based first-principles calculations. The result, Ke(H) = 104.4 meV, is in remarkable agreement with the 5 K deep inelastic neutron scattering (DINS) measured value of 105 meV. This is in fact the first successful calculation that reproduces an anomalous DINS value regarding Ke(H) in nano-confined water. The calculation indicates that the vibrational states of the proton of the nano-confined water molecule distribute much differently than in ordinary H2O phases, most probably due to coupling with lattice modes of the hosting beryl nano-cage. These findings may be viewed as a promising step towards the resolution of the DINS controversial measurements on other H2O nano-confining systems, e.g., H2O confined in single and double walled carbon nanotubes.

410. L. D. Bobbio, R. A. Otis, J. P. Borgonia, R. P. Dillon, A. A. Shapiro, Z-.K. Liu and A. M. Beese, Additive Manufacturing of a Functionally Graded Material from Ti-6Al-4V to Invar: Experimental Characterization and Thermodynamic Calculations, Acta Mater. 127 (2017) 133-142

DOI: 10.1016/j.actamat.2016.12.070

409. R. Otis, M. Emelianenko, Z. K. Liu, An improved sampling strategy for global energy minimization of multi-component systems, , Computational Materials Science. 130 (2017) 282–291.

DOI: 10.1016/j.commatsci.2017.01.019

408. J. Zhou, L. Zhang, L. Chen, Y. Du, Z. K. Liu, A thermodynamic description of metastable c-TiAlZrN coatings with triple spinodally decomposed domains, , J. Min. Metall. Sect. B-Metall. 53(2)B (2017)85–93.

DOI: 10.2298/JMMB161017001Z

Abstract: A critical thermodynamic assessment of the metastable c-TiAlZrN coatings, which are reported to spinodally decompose into triple domains, i.e., c-TiN, c-AlN, and c-ZrN, was performed via the CALculation of PHAse Diagram (CALPHAD) technique based on the limited experimental data as well as the first-principles computed free energies. The metastable c-TiAlZrN coatings were modeled as a pseudo-ternary phase consisting of c-TiN, c-AlN and c-ZrN species, and described using the substitutional solution model. The thermodynamic descriptions for the three boundary binaries were directly taken from either the CALPHAD assessment or the first-principles results available in the literature except for a re-adjustment of the pseudo-binary c-AlN/c-ZrN system based on the experimental phase equilibria in the pseudo-ternary system. The good agreement between the calculated phase equilibria and the experimental data over the wide temperature range was obtained, validating the reliability of the presently obtained thermodynamic descriptions for the c-TiAlZrN system. Based on the present thermodynamic description, different phase diagrams and thermodynamic properties can be easily predicted. It is anticipated that the present thermodynamic description of the metastable c-TiAlZrN coatings can serve as the important input for the later quantitative description of the microstructure evolution during service life.

407. P. W. Guan, Z. K. Liu, A physical model of thermal vacancies within the CALPHAD approach, Scripta Materialia 133, 5-8 (2017).

DOI: 10.1016/j.scriptamat.2017.02.002

406. J. Zhu, J. B. Chen, T. Liu, J. X. Liu, W. Y. Wang, Z. K. Liu & X. D. Hui , High strength Mg94Zn2.4Y3.6 alloy with long period stacking ordered structure prepared by near-rapid solidification technology, . Mater. Sci. Eng. A 679, 476–483 (2017).

DOI: 10.1016/j.msea.2016.10.071

405. Hu, B., Yuan, X., Du, Y., Wang, J. & Liu, Z.-K., Thermodynamic reassessment of the Ni–Si–Ti system using a four-sublattice model for ordered/disordered fcc phases supported by first-principles calculations, . J. Alloys Compd. 693, 344–356 (2017).

DOI: 10.1016/j.jallcom.2016.09.182

404. Y. Qiu, Y.J. Hu, A. Taylor, M.J. Styles, R.K.W. Marceau, A.V. Ceguerra, M.A. Gibson, Z.K. Liu, H.L. Fraser and N. Birbilis, A lightweight single-phase AlTiVCr compositionally complex alloy, , Acta Mater. 123 (2017) 115–124

DOI: 10.1016/j.actamat.2016.10.037

403. P.-W. Guan, S.-L. Shang, G. Lindwall, T. Anderson, Z.-K. Liu, First-principles calculations and thermodynamic modeling of the S-Se system and implications for chalcogenide alloys, , J. Alloys Compd. 694 (2017) 510–521.

DOI: 10.1016/j.jallcom.2016.10.037

402. R. Otis, Z-K. Liu, pycalphad: CALPHAD-based computational thermodynamics in Python, Journal of Open Research Software, 5: 1 (2017)

DOI: 10.5334/jors.140

2016 (401 - 378)

401. X.L. Liu, G. Lindwall, R. Otis, H. Kim, Z.-K. Liu, Thermodynamic remodeling of the Al-Pt system towards an assessment of the Al-Ni-Pt system, , CALPHAD 55, 88–102 (2016).

DOI: 10.1016/j.calphad.2016.08.002

400. C. Chen, X. T. Zhang, L. Krishna, C. Kendrick, S. L. Shang, E. Tobereb, Z. K. Liu, A. Tamboli, J. M. Redwing, Synthesis, Characterization and Chemical Stability of Silicon Dichalcogenides, Si(SexS1-x)2, , J. Cryst. Growth 452 (2016) 151–157

DOI: 10.1016/j.jcrysgro.2015.12.005

399. S. L. Shang, G. Lindwall, Y. Wang, J. M. Redwing, T. Anderson, and Z. K. Liu, Lateral versus vertical growth of two-dimensional layered transition-metal dichalcogenides: Thermodynamic insight into MoS2, , Nano Lett. 16 (2016) 5742–5750

DOI: 10.1021/acs.nanolett.6b02443

398. E. V. Levchenko, A. V. Evteev, T. Ahmed, A. Kromik, R. Kozubski, I. V. Belova, Z. K. Liu and G. E. Murch, Influence of the Interatomic Potential on Thermotransport in Binary Liquid Alloys: Case Study on NiAl, Philos. Mag. 96 (2016) 3054-3074

DOI: 10.1080/14786435.2016.1223893

397. Q. Yao, S. L. Shang, Y. J. Hu, Yi Wang, Yan Wang, Y. H. Zhu, and Z. K. Liu, First-principles investigation of phase stability, elastic and thermodynamic properties in L12 Co3(Al,Mo,Nb) phase, Intermetallics 78 (2016) 1-7.

DOI: 10.1016/j.intermet.2016.08.002

396. F. Wang, J. P. Lin, Y. F Liang, S. L. Shang, and Z. K. Liu, Fabrication of nano-porous γ-Al2O3 layers on porous Ti-48Al-6Nb alloys, Mater Design 109 (2016) 700-708.

DOI: 10.1016/j.matdes.2016.07.105

395. X. K. Feng, S. Q. Shi, J. Y. Shen, S. L. Shang, M. Y. Yao, and Z. K. Liu, Lattice dynamics, thermodynamics and elastic properties of C22-Zr6FeSn2 from first-principles calculations, J. Nucl. Mater. 479 (2016) 461-469.

DOI: 10.1016/j.jnucmat.2016.07.027

394. C. Schimpf, P. Kalanke, S. L. Shang, Z. K. Liu, and A. Leineweber, Stacking disorder in metastable NiSn4, Mater. Design 109 (2016) 324-333.

DOI: 10.1016/j.matdes.2016.07.002

393. W. W. Xu, S. L. Shang, B. C. Zhou, Y. Wang, L. J. Chen, C. P. Wang, X. J. Liu, and Z. K. Liu, A first-principles study of diffusion coefficients of alloying elements in dilute a-Ti alloys, Phys. Chem. Chem. Phys. 18 (2016) 16870-16881.

DOI: 10.1039/C6CP01899H

Abstract:

We present a comprehensive investigation of the diffusion of alloying elements X in dilute α-Ti alloys. Besides the effect of solute size, two other key factors governing solute diffusion in dilute α-Ti are clarified: the chemical bonding characteristics and vibrational features of X–Ti pairs.

392. J. H. Xin, Y. Du, S. L. Shang, S. L. Cui, J. C. Wang, B. Y. Huang, and Z. K. Liu, A new relationship among self- and impurity diffusion coefficients in binary solution phases, Metall. Mater. Trans. 47A (2016) 3295-3299.

DOI: 10.1007/s11661-016-3537-0

391. Q. X. Long, X. W. Nie, S. L. Shang, J. C. Wang, Y. Du, Z. P. Jin, and Z. K. Liu, NbCr2 Laves phase with mechanical properties beyond Pugh’s criterion, Comput. Mater. Sci. 121 (2016) 167-173.

DOI: 10.1016/j.commatsci.2016.04.042

390. Y. Wang, S. L. Shang, H. Z. Fang, Z. K. Liu, and L. Q. Chen, First-principles calculations of lattice dynamics and thermal properties of polar solids, npj Comput. Mater. 2, 16006 (2016).

URL: articles/npjcompumats20166

389. W. Y. Wang, K. A. Darling, Y. Wang, S. L. Shang, L. J. Kecskes, X. Hui and Z. K. Liu, Power law scaled hardness of Mn strengthened nanocrystalline Al-Mn non-Equilibrium solid solution, Scripta Mater. 120 (2016) 31-36.

DOI: 10.1016/j.scriptamat.2016.04.003

388. J. J. Han, C. P. Wang, X. J. Liu, Y. Wang, Z. K. Liu, T. Y. Zhang and J. Z. Jiang, Abnormal correlation between phase transformation and cooling rate for pure metals, Scientific Reports. 6 (2016) 22391.

DOI: 10.1038/srep22391

Abstract: This work aims to achieve deep insight into the phenomenon of phase transformation upon rapid cooling in metal systems and reveal the physical meaning of scatter in the time taken to reach crystallization. The total number of pure metals considered in this work accounts for 14. Taking pure copper as an example, the correlation between phase selection of crystal or glass and cooling rate was investigated using molecular dynamic simulations. The obtained results demonstrate that there exists a cooling rate region of 6.3 × 1011–16.6 × 1011 K/s, in which crystalline fractions largely fluctuate along with cooling rates. Glass transformation in this cooling rate region is determined by atomic structure fluctuation, which is controlled by thermodynamic factors. According to the feature of bond-orientation order at different cooling rates, we propose two mechanisms of glass formation: (i) kinetic retardation of atom rearrangement or structural relaxation at a high cooling rate; and (ii) competition of icosahedral order against crystal order near the critical cooling rate.

387. Y. J. Hu, S. L. Shang, Y. Wang, K. A. Darling, B. G. Bulter, L. J. Kecskes, and Z.K. Liu, Effects of alloying elements and temperature on the elastic properties of W-based alloys by first-principles calculations, J. Alloy. Compd., 671 (2016) 267-275.

DOI: 10.1016/j.jallcom.2016.02.018

386. S. L. Shang, B. C. Zhou, W. Y. Wang, A. J. Ross, X. L. Liu, Y. J. Hu, H. Z. Fang, Y. Wang, and Z. K. Liu, A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients, Acta Mater. 109 (2016) 128-141.

DOI: 10.1016/j.actamat.2016.02.031

385. B. E. Carroll, R. A. Otis, J. P. Borgonia, J. Suh, R. P. Dillon, A. A. Shapiro, D. C. Hofmann, Z.-K. Liu, A. M. Beese, Functionally graded material of 304L stainless steel and inconel 625 fabricated by directed energy deposition: Characterization and thermodynamic modeling, Acta Mater. 108, (2016) 46-54.

DOI: 10.1016/j.actamat.2016.02.019

384. X.L. Liu, G. Lindwall, T. Gheno, Z.K. Liu, Thermodynamic modeling of Al–Co–Cr, Al–Co–Ni, Co– Cr–Ni ternary systems towards a description for Al–Co–Cr– Ni, , CALPHAD, 52 (2016) 125–142.

DOI: 10.1016/j.calphad.2015.12.007

383. M. B. Bakkedal, S. L. Shang, Z. K. Liu, and M. A. J. Somers, Generalization of first-principles thermodynamic model: Application to hexagonal close-packed e-Fe3N, Comput. Mater. Sci. 117 (2016) 83-89.

DOI: 10.1016/j.commatsci.2016.01.022

382. Y. Finkelstein, R. Moreh, S. L. Shang, Ya. Shchur, Y. Wang, and Z. K. Liu, On the mean kinetic energy of the proton in strong hydrogen bonded systems, J. Chem. Phys. 144 (2016) 054302.

DOI: 10.1063/1.4940730

Abstract: The mean atomic kinetic energies of the proton, Ke(H), and of the deuteron, Ke(D), were calculated in moderate and strongly hydrogen bonded (HB) systems, such as the ferro-electric crystals of the KDP type (XH2PO4, X = K, Cs, Rb, Tl), the DKDP (XD2PO4, X = K, Cs, Rb) type, and the X3H(SO4)2 superprotonic conductors (X = K, Rb). All calculations utilized the simulated partial phonon density of states, deduced from density functional theory based first-principle calculations and from empirical lattice dynamics simulations in which the Coulomb, short range, covalent, and van der Waals interactions were accounted for. The presently calculated Ke(H) values for the two systems were found to be in excellent agreement with published values obtained by deep inelastic neutron scattering measurements carried out using the VESUVIO instrument of the Rutherford Laboratory, UK. The Ke(H) values of the M3H(SO4)2 compounds, in which the hydrogen bonds are centro-symmetric, are much lower than those of the KDP type crystals, in direct consistency with the oxygen-oxygen distance ROO, being a measure of the HB strength.

381. G. Lindwall, S. L. Shang, N. R. Kelly, T. Anderson, and Z. K. Liu, Thermodynamics of the S-Sn system: Implication for synthesis of earth abundant photovoltaic absorber materials, , Solar Energy 125 (2016) 314–323.

DOI: 10.1016/j.solener.2015.12.013

380. R. E. Banai, J. C. Cordell, G. Lindwall, N. J. Tanen, S. L. Shang, J. R. Nasr, Z. K. Liu, J. R. S. Brownson, and M. W. Horn, Control of phase in tin sulfide thin films produced via RF-sputtering of SnS2 target with post-deposition annealing, J. Electron. Mater. 45 (2016) 499-508.

DOI: 10.1007/s11664-015-4137-2

379. Z. Q. Liu, M. D. Biegalski, S. L. Hsu, S. L. Shang, C. Marker, J. Liu, L. Li, L. S. Fan, T. L. Meyer, A. T. Wong, J. A. Nichols, D. Y. Chen, L. You, Z. H. Chen, Kai Wang, Kevin Wang, T. Z. Ward, Z. Gai, H. N. Lee, A. S. Sefat, V. Lauter, Z. K. Liu, and H. M. Christen, Epitaxial growth of intermetallic MnPt films on oxides and large exchange bias, Adv. Mater. 28 (2016) 118-123.

DOI: 10.1002/adma.201502606

378. Bi-Cheng Zhou, Shun-Li Shang, Yi Wang, Zi-Kui Liu, Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study, Acta Mater., 103 (2016) 573-586.

DOI: 10.1016/j.actamat.2015.10.010

2015 (377 - 343)

377. Jiajia Han, Cuiping Wang, Xingjun Liu, Yi Wang, Zi-Kui Liu, and JianZhong Jiang, Atomic-level mechanisms of nucleation of pure liquid metals during the rapid cooling, Chem. Phys. Chem. 16 (2015) 3916-3927.

DOI: 10.1002/cphc.201500699

Abstract: To obtain a material with the desired performance, the atomic‐level mechanisms of nucleation from the liquid to solid phase must be understood. Although this transition has been investigated experimentally and theoretically, its atomic‐level mechanisms remain debatable. In this work, the nucleation mechanisms of pure Fe under rapid cooling conditions are investigated. The local atomic packing stability and liquid‐to‐solid transition‐energy pathways of Fe are studied using molecular dynamics simulations and first‐principle calculations. The results are expressed as functions of cluster size in units of amorphous clusters (ACs) and body‐centered cubic crystalline clusters (BCC‐CCs). We found the prototypes of ACs in supercooled liquids and successfully divided these ACs to three categories according to their transition‐energy pathways. The information obtained in this study could contribute to our current understanding of the crystallization of metallic melts during rapid cooling.

376. Greta Lindwall, Xuan L. Liu, Austin Ross, Huazhi Fang, Bi-Cheng Zhou, Zi-Kui Liu, Thermodynamic modeling of the aluminum–iron–oxygen system, , Calphad, 51 (2015) 178–192.

DOI: 10.1016/j.calphad.2015.09.004

375. Thomas Gheno, Xuan L Liu, Greta Lindwall, Zi-Kui Liu and Brian Gleeson, Experimental study and thermodynamic modeling of the Al–Co–Cr– Ni system, Sci. Technol. Adv. Mater. 16 (2015) 055001.

DOI: 10.1088/1468-6996/16/5/055001

374. Bonnie Lindahl, Xuan L. Liu, Zi-Kui Liu, Malin Selleby, A thermodynamic re-assessment of Al-V toward an assessment of the ternary Al-Ti-V system, Calphad, 51 (2015) 75-88.

DOI: 10.1016/j.calphad.2015.07.002

373. W. Y. Wang, S. L. Shang, Y. Wang, H. Y. Kim, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, X. Hui and Z. K. Liu, Solid solution hardening Mg-Gd-TM (TM = Ag, Zn and Zr) alloys: An integrated density functional theory and electron work function study, JOM, 67 (2015) 2433-2441.

DOI: 10.1007/s11837-015-1555-9

372. Z. X. Yu, S. L. Shang, M. L. Gordin, A. Mousharraf, Z. K. Liu, and D. H. Wang, Ti-substituted Li[Li0.26Mn0.6-xTixNi0.07Co0.07]O2 layered cathode material with improved structural stability and suppressed voltage fading, J. Mater. Chem. A, 3 (2015) 17376-17384.

DOI: 10.1039/C5TA03764F

Abstract:

Ti-substituted Li[Li0.26Mn0.6−xTixNi0.07Co0.07]O2cathode shows extended cycle life and mitigated voltage fading due to Ti substitution and its improved stability of the Li- and Mn-rich layered structure.

371. F. Wang, Y. F. Liang, S. L. Shang, Z. K. Liu and J. P. Lin , Phase transformation in Ti-48Al-6Nb porous alloys and its influence on pore properties, Mater. Design, 83 (2015) 508-513.

DOI: 10.1016/j.matdes.2015.05.072

370. W. Y. Wang, Y. Wang, S. L. Shang, Y. J. Hu, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, X. Hui and Z. K. Liu, Lattice distortion induced anomalous ferromagnetism and electronic structure in FCC Fe and Fe-TM (TM=Cr, Ni, Ta and Zr) alloys, Mater. Chem. Phys., 162 (2015) 748-756.

DOI: 10.1016/j.matchemphys.2015.06.051

369. Z.Z. Shen, J.P. Lin, Y.F. Liang, L.Q. Zhang, S.L. Shang, Z.K. Liu, A Novel Hot Pack Rolling of High Nb-TiAl Sheet from Cast Ingot, Intermetallics 67 (2015) 19-25.

DOI: 10.1016/j.intermet.2015.07.009

368. A. J. Wang, M. Z. He, R. Zhang, Y. Du, D. L. Chen, B. B. Fan, S. L. Shang, and Z. K. Liu, Mechanical properties and spinodal decomposition of TixAl1−x− yZryN coatings, Phys. Lett. A 379 (2015) 2037-2040.

DOI: 10.1016/j.physleta.2015.06.047

367. F. Wang, Y. F. Liang, S. L. Shang, Z. K. Liu, and J. P. Lin, Nb–Al diffusion reaction in high Nb containing TiAl porous alloys, Mater. Sci. Technol. 31 (2015) 1388-1391.

DOI: 10.1179/1743284714Y.0000000725

Abstract: High Nb containing TiAl porous alloys were synthesised by powder metallurgy (PM). In order to reveal reaction mechanism of Nb in preparation of the porous alloys, Nb–Al diffusion reaction was investigated using diffusion couples at relatively low temperatures of 600–800°C. The porous Nb–Al diffusion layer was identified as NbAl3 phase and the thickness of diffusion layer indicated that the Nb–Al diffusion mainly occurred at 800°C. In addition, the pore diameter distribution indicated that Nb–Al diffusion also contributed to the increase in pore diameter. According to these results, the diffusion reaction model was established for high Nb containing TiAl porous alloys.

366. K. A. Darling, M. A. Tschopp and Z. K. Liu, Rebuttal comments on “Mitigating grain growth in binary nanocrystalline alloys through solute selection based on thermodynamic stability maps”, Comput. Mater. Sci. 107 (2015) 238-242.

DOI: 10.1016/j.commatsci.2015.04.052

365. W. Y. Wang, J. J. Han, H. Z. Fang, J. Wang, Y. F. Liang, S. L. Shang, Y. Wang, X. J. Liu, L. J. Kecskes, S. N. Mathaudhu, X. Hui and Z. K. Liu, Anomalous structural dynamics in liquid Al80Cu20: an ab initio molecular dynamics study, Acta Mater. 97 (2015) 75-85.

DOI: 10.1016/j.actamat.2015.07.001

364. Y. J. Hu, J. Li, K. A. Darling, W. Y. Wang, B. K. Vanleeuwen, X. L. Liu, L. J. Kecskes, E. C. Dickey and Z. K. Liu, Nano-sized Superlattice Clusters Created by Oxygen Ordering in Mechanically Alloyed Fe Alloys, Sci. Rep. 5 (2015) 11772.

DOI: 10.1038/srep11772

Abstract: Creating and maintaining precipitates coherent with the host matrix, under service conditions is one of the most effective approaches for successful development of alloys for high temperature applications; prominent examples include Ni- and Co-based superalloys and Al alloys. While ferritic alloys are among the most important structural engineering alloys in our society, no reliable coherent precipitates stable at high temperatures have been found for these alloys. Here we report discovery of a new, nano-sized superlattice (NSS) phase in ball-milled Fe alloys, which maintains coherency with the BCC matrix up to at least 913 °C. Different from other precipitates in ferritic alloys, this NSS phase is created by oxygen-ordering in the BCC Fe matrix. It is proposed that this phase has a chemistry of Fe3O and a D03 crystal structure and becomes more stable with the addition of Zr. These nano-sized coherent precipitates effectively double the strength of the BCC matrix above that provided by grain size reduction alone. This discovery provides a new opportunity for developing high-strength ferritic alloys for high temperature applications.

363. L. Chen, J. Chen, R. A. Lebensohn, Y. Z. Ji, T. W. Heo, S. Bhattacharyya, K. Chang, S. Mathaudhu, Z. K. Liu and L. Q. Chen, An integrated fast Fourier transform-based phase-field and crystal plasticity approach to model recrystallization of three dimensional polycrystals, Comput. Method Appl. M. 285 (2015) 829-848.

DOI: 10.1016/j.cma.2014.12.007

362. J. J. Si, T. Wang, Y. D. Wu, Y. H. Cai, X. H. Chen, W. Y. Wang, Z. K. Liu and X. Hui, Cr-based bulk metallic glasses with ultrahigh hardness, Appl. Phys. Lett. 106 (2015) 251905.

DOI: 10.1063/1.4923210

Abstract: This letter reports quaternary Cr-Co-Nb-B bulk metallic glasses (BMGs) with ultrahigh hardness and Young's moduli. Especially, Cr55Co24Nb7B14 BMG exhibits ultrahigh Vickers hardness and Young's modulus of 1605 and 278 GPa, respectively, and the highest specific Young's modulus of 37.0 × 106 N m/kg among all the developed BMGs so far. It is considered that the high hardness and Young's moduli for this kind of BMGs are intrinsically attributed to the strong interactions between metallic constituent elements and B.

361. X. L. Liu, T. Gheno, B. B. Lindahl, G. Lindwall, B. Gleeson and Z. K. Liu, First-principles calculations, experimental study, and thermodynamic modeling of the Al-Co-Cr system, PLOS One, 10 (2015) e0121386.

DOI: 10.1371%2Fjournal.pone.0121386

360. Y. Wang, W. Y. Wang, L. Q. Chen, and Z. K. Liu, Bonding charge density from atomic perturbations, J. Comput. Chem.36 (2015) 1008-1014.(Cover Image)

DOI: 10.1002/jcc.23880

Abstract: Charge transfer among individual atoms is the key concept in modern electronic theory of chemical bonding. In this work, we present a first‐principles approach to calculating the charge transfer. Based on the effects of perturbations of an individual atom or a group of atoms on the electron charge density, we determine unambiguously the amount of electron charge associated with a particular atom or a group of atoms. We computed the topological electron loss versus gain using ethylene, graphene, MgO, and SrTiO3 as examples. Our results verify the nature of chemical bonds in these materials at the atomic level. © 2015 Wiley Periodicals, Inc.

359. S. L. Shang, Y. Wang, and Z. K. Liu, First-principles thermodynamics at finite temperatures: Perspective on ordered and disordered phases, Mater. China 34 (2015) 297-304.

DOI: 10.7502/j.issn.1674-3962.2015.04.06

358. L. Song, X. J. Xu, C. Peng, Y. L. Wang, Y. F. Liang, S. L. Shang, Z. K. Liu, and J. P. Lin, Deformation behavior and 6H-LPSO structure formation at nanoindentation in lamellar high Nb containing TiAl alloy, Philos. Mag. Lett. 95 (2015) 85-91.

DOI: 10.1080/09500839.2015.1009515

357. S. L. Shang, Y. Wang, P. W Guan, W. Y. Wang, H. Z. Fang, T. Anderson, and Z. K. Liu, Insight into structural, elastic, phonon, and thermodynamic properties of a-sulfur and energy-related sulfides: A comprehensive first-principles study, J. Mater. Chem. A 3 (2015) 8002-8014.

DOI: 10.1039/C4TA07062C

Abstract:

Current advances in first-principles methodology, comprehensive properties, quantitative bonding and non-polar nature were revealed for α-sulfur and validated by sulfides.

356. A. Leineweber, S. L. Shang, and Z. K. Liu, Elastic anisotropy of iron carbides with trigonal-prismatic coordination of C by Fe, J. Alloys Compd. 633 (2015) 390-394.

DOI: 10.1016/j.jallcom.2015.02.040

355. W. Y. Wang, B. C. Zhou, J. J. Han, H. Z. Fang, S. L. Shang, Y. Wang, X. Hui and Z. K. Liu, Prediction of diffusion coefficients in liquids and solids, Defect and Diffusion Forum 364 (2015) 182-191.

DOI: 10.4028/www.scientific.net/DDF.364.182

Abstract: Our activities in predicting diffusion coefficients in fcc, bcc, and hcp solid solutions using first-principles calculations and in liquid usingabinitiomolecular dynamics are reviewed. These include self-diffusion coefficients [1-4], tracer diffusion coefficients in dilute solutions [5-7], calculation of migration entropy [8], tracer diffusion coefficients in metallic and oxide liquid [9, 10], and effects of vacancy on diffusion of oxygen [11, 12]. The effects of exchange correlation functionals are examined in some cases along with charge transfer between solute and solvent elements. The dominant contribution of diffusion on the effects of Re addition on the creep properties of Ni-base superalloys is discussed [13].

354. Weiwei Xu, Yi Wang, Cuiping Wang, Xingjun Liu, and Zi-Kui Liu, Alloying effects of Ta on the mechanical properties of γ’ Co3(Al, W): A first-principles, Scripta Materialia 100 (2015) 5-8

DOI: 10.1016/j.scriptamat.2014.11.029

353. P. F. Ou, J. Wang, S. L. Shang, L. Chen, Y. Du, Z. K. Liu, F. Zheng, A first-principles study of structure, elasticity, and thermal decomposition of Ti1-xTMxN (TM = Y, Zr, Nb, Hf, and Ta) alloys, Surf. Coat. Technol. 264 (2015) 41-48.

DOI: 10.1016/j.surfcoat.2015.01.024

352. Z. H. Nie, Y. D. Wang, S. L. Shang, Q. S. Zeng, Y. Ren, D. M. Liu, W. G. Yang, Y. Wang, and Z. K. Liu, Strain-induced dimensionality crossover of precursor modulations in Ni2MnGa, Appl. Phys. Lett. 106 (2015) 021910.

DOI: 10.1063/1.4906333

Abstract: Precursor modulations often occur in functional materials like magnetic shape memory alloys, ferroelectrics, and superconductors. In this letter, we have revealed the underlying mechanism of the precursor modulations in ferromagnetic shape memory alloys Ni2MnGa by combining synchrotron-based x-ray diffraction experiments and first-principles phonon calculations. We discovered the precursor modulations along [011] direction can be eliminated with [001] uniaxial loading, while the precursor modulations or premartensite can be totally suppressed by hydrostatic pressure condition. The TA2 phonon anomaly is sensitive to stress induced lattice strain, and the entire TA2 branch is stabilized along the directions where precursor modulations are eliminated by external stress. Our discovery bridges precursor modulations and phonon anomalies, and sheds light on the microscopic mechanism of the two-step superelasticity in precursor martensite.

351. A. Leineweber, S. L. Shang, and Z. K. Liu, C-vacancy concentration in cementite, Fe3C1-z, in equilibrium with α -Fe[C] and γ-Fe[C], Acta Mater 86 (2015) 374-384.

DOI: 10.1016/j.actamat.2014.11.046

350. Huazhi Fang, Yi Wang, Shunli Shang and Zi-Kui Liu, Nature of ferroelectric-paraelectric phase transition and origin of negative thermal expansion in PbTiO3, Phys. Rev. B. 91 (2015), 024104.

DOI: 10.1103/PhysRevB.91.024104

349. W. Y. Wang, S. L. Shang, Y. Wang, H. Z. Fang, S. N. Mathaudhu, X. Hui, and Z. K. Liu, Impact of W on the structure evolution and diffusivity of Ni-W metal melts: Ab initio molecular dynamics study, J. Mater. Sci. 50 (2015), 1071-1081.

DOI: 10.1007/s10853-014-8664-7

348. X. L. Liu, B. K. VanLeeuwen, S. L. Shang, Y. Du, and Z. K. Liu, On the scaling factor in Debye-Grüneisen model: A case study of the Mg-Zn binary system, Computational Materials Science. 98 (2015), 34-41

DOI: 10.1016/j.commatsci.2014.10.056

347. Zhangfeng Zheng, Huazhi Fang, ZiKui Liu and Yan Wang, A Fundamental Stability Study for Amorphous LiLaTiO3 Solid Electrolyte, J. Electrochem. Soc., 162 (2015), A244-A248

DOI: 10.1149/2.0011503jes

346. C. P. Guo, S. L. Shang, Z. M. Du, P. D. Jablonski, M. C. Gao, and Z. K. Liu, Thermodynamic modeling of the CaO–CaF2–Al2O3 system aided by first-principles calculations, , CALPHAD., 83 ( 2015), 102–112,

DOI: 10.1016/j.calphad.2014.12.002

345. Chenyu Zou, Yun Kyung Shin, Adri C.T. van Duin, Huazhi Fang and Zi Kui Liu, Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel using the ReaxFF reactive force field, , Acta Mater., 83 ( 2015), 102–112,

DOI: 10.1016/j.actamat.2014.09.047

344. V. R. Manga, S. L. Shang, W. Y. Wang, Yi Wang, J. Liang, V. H. Crespi and Z. K. Liu, Anomalous phonon stiffening associated with the (111) anti phase boundary in L1(2) Ni3Al, Acta. Mater. (2015), 287-294

DOI: 10.1016/j.actamat.2014.09.005

343. J. Li, L. Huang, Y. F. Liang, F. Ye, J. P. Lin, S. L. Shang, and Z. K. Liu, Crystal structure and phase stability of AlSc in the near-equiatomic Al-Sc alloy, , J. Alloys Compd. 618 (2015), 192–196

DOI: 10.1016/j.jallcom.2014.08.111

2014 (342 - 308)

342. Z. K. Liu and D. L. McDowell, The Penn State-Georgia Tech CCMD: Ushering in the ICME Era, Integrating Materials and Manufacturing Innovation, (2014) 3:28

DOI: 10.1186/s40192-014-0028-2

Abstract: This case study paper presents the origins, philosophy, organization, development, and contributions of the joint Penn State-Georgia Tech Center for Computational Materials Design (CCMD), a NSF Industry/University Cooperative Research Center (I/UCRC) founded in 2005. As a predecessor of and catalyst for Integrated Computational Materials Engineering (ICME), the CCMD served as a basis for coupling industry, academia, and government in advancing the state of computational materials science and mechanics across a portfolio of process-structure-property-performance relations, with emphasis on education and training of the future workforce in computational materials design.

341. R. Martukanitz, P. Michaleris, T. Palmer, T. DebRoy, Z.-K. Liu, R. Otis, T.-W. Heo, and L-Q. Chen, Towards an Integrated Computational System for Describing the Additive Manufacturing Process for Metallic Materials,, Additive Manufacturing 1-4 (2014), 52-63

DOI: 10.1016/j.addma.2014.09.002

340. Paul Witherell, Shaw Feng, Timothy W. Simpson, David B. Saint John, Pan Michaleris, Zi-Kui Liu, Long-Qing Chen and Rich Martukanitz, Toward Metamodels for Composable and Reusable Additive Manufacturing Process Models, J. Manuf. Sci. Eng. 136, 061025 (2014)

DOI: 10.1115/1.4028533

Abstract: In this paper, we advocate for a more harmonized approach to model development for additive manufacturing (AM) processes, through classification and metamodeling that will support AM process model composability, reusability, and integration. We review several types of AM process models and use the direct metal powder bed fusion AM process to provide illustrative examples of the proposed classification and metamodel approach. We describe how a coordinated approach can be used to extend modeling capabilities by promoting model composability. As part of future work, a framework is envisioned to realize a more coherent strategy for model development and deployment.

339. F. L. Dri, S. L. Shang, L. G. Hector Jr., P. Saxe, Z. K. Liu, R. J. Moon, P. D. Zavattieri, Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Ibeta: A first-principles investigation, Modelling Simul. Mater. Sci. Eng. 22 (2014) 085012.

DOI: 10.1088/0965-0393/22/8/085012

338. Alexander V. Evteev, Elena V. Levchenko, Irina V. Belova, Rafal Kozubski, Zi-Kui Liu, Graeme E. Murch: , Thermotransport in binary system: case study on Ni50Al50 melt, Philosophical Magazine, Vol. 94 (2014), pp 3574-3602

DOI: 10.1080/14786435.2014.965236

337. Q. N. Gao, J. Wang, S. L. Shang, Y. Du, Z. K. Liu, First-principles calculations of finite-temperature thermodynamic properties of binary solid solutions in the Al-Cu-Mg system, CALPHAD 47 (2014) 196-210.

DOI: 10.1016/j.calphad.2014.10.004

336. Z. K. Liu, Y. Wang, and S. L. Shang, Thermal expansion anomaly regulated by entropy, Sci. Rep. 4 (2014) 7043.

DOI: 10.1038/srep07043

335. S. L. Shang, Y. Wang, G. Lindwall, N. R. Kelly, T. J. Anderson, and Z. K. Liu, Cation disorder regulation by microstate configurational entropy in photovoltaic absorber materials Cu2ZnSn(S,Se)4, J. Phys. Chem. C 118 (2014) 24884-24889.

DOI: 10.1021/jp508840s

334. Yi Wang, Long-Qing Chen, and Zi-Kui Liu, YPHON: A Package for Calculating Phonons of Polar Materials, , Comput. Phys. Commun. 185 (2014), 2950–2968.

URL: science/article/pii/S0010465514002288

333. D. C. Hofmann, J. Kolodziejska, S. Roberts, R. Otis, R. P. Dillon, J. Suh, Z. K. Liu and J. P. Borgonia, Compositionally Graded Metals: A New Frontier of Additive Manufacturing,, J. Mater. Res., 29 (2014), 1899-1910

DOI: 10.1557/jmr.2014.208

Abstract:

332. M. Khan, J. N. Xu, W. B. Cao and Z. K. Liu, Mo-Doped TiO2 with Enhanced Visible Light Photocatalytic Activity: A Combined Experimental and Theoretical Study,, J. Nanosci. Nanotechnol. 14 (2014), 6865-6871.

DOI: 10.1166/jnn.2014.8985

331. J. J. Han, W. Y. Wang, C. P. Wang, X. D. Hui, X. J. Liu and Z. K. Liu, Effect of solute atoms on glass-forming ability of Fe-Y-B alloy: ab initio molecular dynamics study, Acta. Mater. 77 (2014) 96-110.

DOI: 10.1016/j.actamat.2014.04.070

330. Bi-Cheng Zhou, Shun-Li Shang and Zi-Kui Liu, First-principles calculations and thermodynamic modeling of the Sn-Sr and Mg-Sn-Sr systems, CALPHAD, Vol.46 (2014) 237-248.

DOI: 10.1016/j.calphad.2014.04.003

329. D. C. Hofmann, S. Roberts, R. Otis, J. Kolodziejska, R. P. Dillon, J. Suh, A. A. Shapiro, Z. K. Liu and J. P. Borgonia, Developing Gradient Metal Alloys through Radial Deposition Additive Manufacturing,, Sci. Rep., 4 (2014) 5357.

URL: srep/2014/140619/srep05357/full/srep05357.html

328. Y. Wang, S. H. Lee, L. A. Zhang, S. L. Shang, L. -Q. Chen, A. Derecskei-Kovacs, and Z. -K. Liu, Quantifying Charge Ordering by Density Functional Theory: Fe3O4 and CaFeO3, , Chem. Phys. Letts. 607 (2014) 81–84.

URL: science/article/pii/S0009261414004199

327. Campbell E. Carelyn, Kattner R. Ursula, Liu Zi-Kui, The development of phase-based property data using the CALPHAD, Integrating Materials and Manufacturing Innovation, 3 (2014) p12.

DOI: 10.1186/2193-9772-3-12

Abstract: Initially, the CALPHAD (Calculation of Phase Diagrams) method was established as a tool for treating thermodynamics and phase equilibria of multicomponent systems. Since then the method has been successfully applied to diffusion mobilities in multicomponent systems, creating the foundation for simulation of diffusion processes in these systems. Recently, the CALPHAD method has been expanded to other phase-based properties, including molar volumes and elastic constants, and has the potential to treat electrical and thermal conductivity and even two-phase properties, such as interfacial energies. Advances in the CALPHAD method or new information on specific systems frequently require that already assessed systems be re-assessed. Therefore, the next generation of CALPHAD necessitates data repositories so that when new models are developed or new experimental and computational information becomes available the relevant low-order (unary, binary, and ternary) systems can be re-assessed efficiently to develop the new multicomponent descriptions. The present work outlines data and infrastructure needs for efficient CALPHAD assessments and updates, highlighting the requirement for data repositories with flexible data formats that can be accessed by a variety of tools and that can evolve as data needs change. Within these repositories, the data must be stored with the appropriate metadata to enable the evaluation of the confidence of the stored data.

326. S. L. Shang, Y. Wang, Y. Du, M. A. Tschopp, and Z. K. Liu, Integrating computational modeling and first-principles calculations to predict stacking fault energy of dilute multicomponent Ni-base alloys, Comput. Mater. Sci. 91 (2014) 50-55.

DOI: 10.1016/j.commatsci.2014.04.040

325. H. Zhang, S. L. Shang, W. Y. Wang, Y. Wang, X. D. Hui, L. Q. Chen and Z. K. Liu, Structure and energetics of Ni from ab initio molecular dynamics calculations, Computational Materials Science, 89 (2014) 242-246.

DOI: 10.1016/j.commatsci.2014.03.031

324. J. Wang, Y. Du, S.L. Shang, Z. K. Liu, Y. W. Li, Effects of alloying elements on elastic properties of Al by first-principles calculations, J. Min. Metall. Sect. B-Metall., 50 (2014) 37-44.

DOI: 10.2298/JMMB140116002W

Abstract: The effects of alloying elements (Co, Cu, Fe, Ge, Hf, Mg, Mn, Ni, Si, Sr, Ti, V, Y, Zn, and Zr) on elastic properties of Al have been investigated using first-principles calculations within the generalized gradient approximation. A supercell consisting of 31 Al atoms and one solute atom is used. A good agreement is obtained between calculated and available experimental data. Lattice parameters of the studied Al alloys are found to be depended on atomic radii of solute atoms. The elastic properties of polycrystalline aggregates including bulk modulus (B), shear modulus (G), Young?s modulus (E), and the B/G ratio are also determined based on the calculated elastic constants (cij?s). It is found that the bulk modulus of Al alloys decreases with increasing volume due to the addition of alloying elements and the bulk modulus is also related to the total molar volume (Vm) and electron density (nAl31x) with the relationship of nAl31x=1.0594+0.0207?B/Vm. These results are of relevance to tailor the properties of Al alloys.

323. S. L. Shang, H. Z. Fang, J. Wang, C. P. Guo, Y. Wang, P. D. Jablonski, Y. Du, and Z. K. Liu, Vacancy mechanism of oxygen diffusivity in bcc Fe: A first-principles study, Corros. Sci. 83 (2014) 94-102.

DOI: 10.1016/j.corsci.2014.02.009

322. S. H. Zhou, Y. Wang, L. Q. Chen, Z. K. Liu and R. E. Napolitano, Solution-based thermodynamic modeling of the Ni–Al–Mo system using first-principles calculations, CALPHAD,Vol.46, 2014, 124-133

DOI: 10.1016/j.calphad.2014.03.002

321. Y. J. Hu, A. C. Lieser, A. Saengdeejing, L. J. Kecskes and Z. K. Liu, Glass formability of W-based alloys through thermodynamic modeling: W-Fe-Hf-Pd-Ta and W-Fe-Si-C, , Intermetallics, 48 (2014), 79–85.

DOI: 10.1016/j.intermet.2013.10.010

320. Zi-Kui Liu, Perspective on Materials Genome®, Chin. Sci. Bull., 2014. , Chinese version at #300

DOI: 10.1007/s11434-013-0072-x

319. C. Z. Hargather, S. L. Shang, Y. Du, and Z. K. Liu, A first-principles study of self-diffusion coefficients of fcc Ni, Computational Materials Science, Volume 86C, (2014), 17-23.

DOI: 10.1016/j.commatsci.2014.01.003

318. S. L. Shang, W. Y. Wang, B. C. Zhou, Y. Wang, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, and Z. K. Liu, Generalized stacking fault energy, ideal strength, and twinnability of dilute Mg-based alloys: A first-principles study of shear deformation, Acta Mater. 67 (2014) 168-180.

DOI: 10.1016/j.actamat.2013.12.019

317. Zhangfeng Zheng, Huazhi Fang, Fan Yang, Zi-Kui Liu and Yan Wang, Amorphous LiLaTiO3 as Solid Electrolyte Material, J. Electrochem. Soc., Volume 6, Issue 4, 2014: A473-A479.

DOI: 10.1149/2.006404jes

316. H. Z. Fang, S. L. Shang, Y. Wang, Z. K. Liu, D. Alfonso, D. E. Alman, Y. K. Shin, C. Y. Zou, A. C. T. van Duin, Y. K. Lei and G. F. Wang, First-Principles Studies on Vacancy-modified Interstitial Diffusion Mechanism of Oxygen in Nickel, Associated with Large-Scale Atomic Simulation Techniques, Journal of Applied Physics,115 (2014) 043501.

DOI: 10.1063/1.4861380

Abstract: This paper is concerned with the prediction of oxygen diffusivities in fcc nickel from first-principles calculations and large-scale atomic simulations. Considering only the interstitial octahedral to tetrahedral to octahedral minimum energy pathway for oxygen diffusion in fcc lattice, greatly underestimates the migration barrier and overestimates the diffusivities by several orders of magnitude. The results indicate that vacancies in the Ni-lattice significantly impact the migration barrier of oxygen in nickel. Incorporation of the effect of vacancies results in predicted diffusivities consistent with available experimental data. First-principles calculations show that at high temperatures the vacancy concentration is comparable to the oxygen solubility, and there is a strong binding energy and a redistribution of charge density between the oxygen atom and vacancy. Consequently, there is a strong attraction between the oxygen and vacancy in the Ni lattice, which impacts diffusion.

315. K.A. Darling, M.A. Tschopp, B.K. VanLeeuwen, M.A. Atwater, Z. K. Liu, Mitigating grain growth in binary nanocrystalline alloys through solute selection based on thermodynamic stability maps, Computational Materials Science, 84 (2014) 255-266.

DOI: 10.1016/j.commatsci.2013.10.018

314. A. J. Wang, S. L. Shang, M. Z. He, Y. Du, L. Chen, R. Zhang, D. L. Chen, B. B. Fan, F. Y. Meng, and Z. K. Liu, Temperature-dependent elastic stiffness constants of fcc-based metal nitrides from first-principles calculations, J. Mater. Sci. 49 (2014) 424-432.

DOI: 10.1007/s10853-013-7721-y

313. Zhi-Gang Mei, Shunli Shang, Yi Wang and Zi-Kui Liu, First-principles study of the mechanical properties and phase stability of TiO2, Comput. Mater. Sci., 83 (2014) 114-119.

DOI: 10.1016/j.commatsci.2013.11.020

312. W. Y. Wang, S. L. Shang, Y. Wang, Z. G. Mei, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, X. Hui and Z. K. Liu, Effects of alloying elements on stacking fault energies and electronic structures of binary Mg alloys: A first-principles study, Mater. Res. Lett., 2 (2014) 29-36.

DOI: 10.1080/21663831.2013.858085

311. Weiwei Xu, Jiajia Han, Cuiping Wang, Yi Zhou, Yi Wang, Yongwang Kang, Bin Wen, Xingjun Liu and Z. K. Liu, Temperature-dependent mechanical properties of alpha-/beta-Nb5Si3 phases from first-principles calculations, Intermetallics, 46 (2014), 72-79.

DOI: 10.1016/j.intermet.2013.10.027

310. C.E. Campbell, U.R. Kattner, Z.K. Liu, File and data repositories for Next Generation CALPHAD, Scr. Mater. 70 (2014), 7-11.

DOI: 10.1016/j.scriptamat.2013.06.013

309. W. Y. Wang, S. L. Shang, Y. Wang, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, X. Hui and Z. K. Liu, Electronic structure of long periodic stacking orders in Mg: A first-principles study, . J. Alloy. Compd., 586 (2014), 656-662.

DOI: 10.1016/j.jallcom.2013.10.068

308. Y. F. Liang, F. Yang, L. Q. Zhang, J. P. Lin, S. L. Shang, Z. K. Liu, Reaction behavior and pore formation mechanism of TiAl-Nb porous alloys prepared by elemental powder metallurgy, , Intermetallics, 44 (2014), 1–7.

DOI: 10.1016/j.intermet.2013.08.001

2013 (307 - 292)

307. D. Y. Lin, Y. Wang, S. L. Shang, Z. P. Lu, Z. K. Liu, and X. D. Hui, A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium,, Sci. China-Phys. Mech. Astron. 56 (11), 2071-2080 (2013).

URL: article/10.1007%2Fs11433-013-5219-x

306. Yi Wang, Shunli Shang, Long-Qing Chen, and Zi–Kui Liu, , Density functional theory based database development and CALPHAD automation, JOM, 65 (2013), 1533-39.

URL: article/10.1007/s11837-013-0751-8

305. J. J. Han, W. Y. Wang, C. P. Wang, X. D. Hui, X. J. Liu and Z. K. Liu, Origin of enhanced glass-forming ability of Ce-containing Al–Fe alloy: Ab initio molecular dynamics study, , Intermetallics, Volume 46, Pages 29–39 (2013).

DOI: 10.1016/j.intermet.2013.10.012

304. J. J. Han, W. Y. Wang, C. P. Wang, Y. Wang, X. J. Liu, and Z. K. Liu, Accurate determination of thermodynamic properties for liquid alloys based on ab initio molecular dynamics simulation, Fluid Phase Equilibria 360, 44 (2013).

DOI: 10.1016/j.fluid.2013.09.006

303. R. Gao, Y. F. Zhao, X. J. Liu, Z. K. Liu, and X. Hui, Ab initio molecular dynamics simulation of the liquid and amorphous structure of Mg65Cu25Gd10 alloy,, Physica B 426, 65-70 (2013).

DOI: 10.1016/j.physb.2013.06.002

302. Sung Hoon Lee, Venkateswara Rao Manga, Michael F. Carolan, and Zi-Kui Liu, Defect chemistry and phase equilibria of (La1-xCax)FeO3-d: Part II – Thermodynamic modeling, J. Electrochem. Soc. 2013 volume 160, issue 10, F1103-F1108.

DOI: 10.1149/2.105309jes

301. A. van de Walle, P. Tiwary, M. de Jong, D. L. Olmsted, M. Asta, A. Dick, D. Shin, Y. Wang, L.-Q. Chen, Z. K. Liu, Efficient stochastic generation of Special Quasirandom Structures, , CALPHAD, 42 (2013) 13–18.

DOI: 10.1016/j.calphad.2013.06.006

300. Zi-Kui Liu, Perspective on Materials Genome®, , Chin. Sci. Bull. (in Chinese), 2013, 58(35): 3618–3622, Journal page , English version at #320.

URL: publisher/scp/journal/CSB/58/35/10.1360/csb2013-58-35-3618,

299. W. W. Xu, J. J. Han, Y. Wang, C. P. Wang, X. J. Liu, and Z.K. Liu, First-principles investigation of electronic, mechanical and thermodynamic properties of the L12 ordered Co3(M, W) (M = Al, Ge, Ga) phases, , Acta Mater.Volume 61, Issue 14, August 2013, Pages 5437–5448.

DOI: 10.1016/j.actamat.2013.05.032

298. S. L. Shang, Y. Wang, W. Y. Wang, H. Z. Fang, and Z. K. Liu, Low energy structures of lithium-ion battery materials Li(MnxNixCo1-2x)O2 revealed by first-principles calculations, Appl. Phys. Lett. 103 (2013) 053903.

DOI: 10.1063/1.4817763

Abstract: A long-standing issue regarding the low energy structures for the partially disordered cathode materials Li(MnxNixCo1−2x)O2 has been probed by first-principles calculations. It is found that the transitional metals Mn, Ni, and Co in Li(MnxNixCo1−2x)O2 follow the maximum entropy probability distribution (MEPD), instead of the random distribution, according to the distributions of the minimal partial radial distribution functions and the correlation functions. Here, the MEPD is proposed to understand the low energy structures of the partially disordered lithium-ion battery materials.

297. Yi Wang, Lei A. Zhang, Shunli Shang, Zi-Kui Liu, and Long-Qing Chen, Accurate Calculation of Phonon Dispersions of CaF2 and CeO2, Phys. Rev. B 88, 024304 (2013).

DOI: 10.1103/PhysRevB.88.024304

296. Yi Wang, Chris Nelson, Alexander Melville, Benjamin Winchester, Shunli Shang, Zi-Kui Liu, Darrell G. Schlom, Xiaoqing Pan, and Long-Qing Chen, BiFeO3 Domain Wall Energies and Structures: A Combined Experimental and Density Functional Theory+U Study, Phys. Rev. Lett. 110, 267601 (2013).

DOI: 10.1103/PhysRevLett.110.267601

295. X. L. Liu, C. Z. Hargather, Z. K. Liu , First-principles aided thermodynamic modeling of the Nb-Re system, CALPHAD, 41 (2013) 119–127,

DOI: 10.1016/j.calphad.2013.02.006

294. X. Hui, D. Y. Lin, X. H. Chen, W. Y. Wang, Y. Wang, S. L. Shang and Z. K. Liu, Structural mechanism for ultrahigh strength Co-based metallic glasses, . Scripta Mater, 68 (2013) 257-260

DOI: 10.1016/j.scriptamat.2012.10.030

293. F. Yang, L. Q. Zhang, J. P. Lin, Y. F. Liang, Y. H. He, S. L. Shang, and Z. K. Liu, Pore structure and gas permeability of high Nb-containing TiAl porous alloys by elemental powder metallurgy for microfiltration application, Intermetallics 33 (2013) 2-7.

DOI: 10.1016/j.intermet.2012.07.022

292. Y. Zhong, A. Saengdeejing, L. Kecskes, B. Klotz, and Z. K. Liu, Thermodynamic modeling of Cu-Hf binary system, Acta Mater. 61 (2013) 660-669.

DOI: 10.1016/j.actamat.2012.10.014

2012 (291 - 262)

291. J. Li, E.C. Dickey, B.K. VanLeeuwen, Z. Liu and K.A. Darling, Coherent, Oxygen-Rich Nano-Clusters In Fe-1at%Zr Alloy, Microsc. Microanal. 18 (Suppl 2), 2012, 1888-1889

DOI: 10.1017/S1431927612011294

Abstract: Extended abstract of a paper presented at Microscopy and Microanalysis 2012 in Phoenix, Arizona, USA, July 29 – August 2, 2012.

290. J. J. Han, C. P. Wang, X. J. Liu, Y. Wang and Z. K. Liu, First-principles calculation of structural, mechanical, magnetic and thermodynamic properties for gamma-M23C6 (M = Fe, Cr) compounds,, J. Phys.: Condens. Matter, 24 (2012) 505503.

DOI: 10.1088/0953-8984/24/50/505503

289. S. L. Shang, C. L. Zacherl, H. Z. Fang, Y. Wang, Y. Du, and Z. K. Liu, Effects of alloying element and temperature on the stacking fault energies of dilute Ni-base superalloys, J. Phys.: Condens. Matter 24 (2012) 505403.

DOI: 10.1088/0953-8984/24/50/505403

288. C. M. Brooks, R. Misra, J. A. Mundy, L. A. Zhang, B. S. Holinsworth, K. R. O’Neal, T. Heeg, W. Zander, J. Schubert, J. L. Musfeldt, Z. K. Liu, D. A. Muller, P. Schiffer, and D. G. Schlom, , The adsorption-controlled growth of LuFe2O4 by molecular-beam epitaxy, Appl. Phys. Lett. 101, 132907 (2012)

DOI: 10.1063/1.4755765

Abstract: We report the growth of single-phase (0001)-oriented epitaxial films of the purported electronically driven multiferroic, LuFe2O4, on (111) MgAl2O4, (111) MgO, and (0001) 6H-SiC substrates. Film stoichiometry was regulated using an adsorption-controlled growth process by depositing LuFe2O4 in an iron-rich environment at pressures and temperatures where excess iron desorbs from the film surface during growth. Scanning transmission electron microscopy reveals reaction-free film-substrate interfaces. The magnetization increases rapidly below 240 K, consistent with the paramagnetic-to-ferrimagnetic phase transition of bulk LuFe2O4. In addition to the ∼0.35 eV indirect band gap, optical spectroscopy reveals a 3.4 eV direct band gap at the gamma point.

287. A. Saengdeejing, J. E. Saal, V. R. Manga, Z. K. Liu, Defects in boron carbide: First-principles calculation and CALPHAD modeling, Acta Mater. 60 (2012) 7207-7215.

DOI: 10.1016/j.actamat.2012.09.029

286. S. K. Yang, B. Kiraly, W. Y. Wang, S. L. Shang, B. Q. Cao, H. B. Zeng, Y. H. Zhao, W. Z. Li, Z. K. Liu, W. P. Cai, and T. J. Huang, Fabrication and Characterization of Beaded SiC Quantum Rings with Anomalous Red Spectral Shift,, Adv. Mater. 2012, 24, 5598–5603.

DOI: 10.1002/adma.201202286

285. W. Y. Wang, S. L. Shang, Y. Wang, K. A. Darling, S. N. Mathaudhu, X. Hui and Z. K. Liu, Electron localization morphology of the basal-plane stacking faults in Mg: A first-principles study, , Chem. Phys. Lett. 551 (2012) 121–125.

DOI: 10.1016/j.cplett.2012.09.028

284. M. Mantina, Y. Wang, R. Arroyave, S. L. Shang, L. Q. Chen, Z. K. Liu, First-principles Approach to Transition States of Diffusion, J. Phys.: Condens. Matter 24 (2012) 305402.

DOI: 10.1088/0953-8984/24/30/305402

283. S. L. Shang, D. E. Kim, C. L. Zacherl, Y. Wang, Y. Du, and Z. K. Liu, Effects of alloying elements and temperature on the elastic properties of dilute Ni-base superalloys from first-principles calculations, J. Appl. Phys. 112 (2012) 053515.

DOI: 10.1063/1.4749406

Abstract: The variation of elastic properties, e.g., elastic constants, bulk modulus, and shear modulus of dilute Ni-base superalloys due to alloying elements (X's) and temperature, has been studied via first-principles calculations. Here, 26 alloying elements are considered: Al, Co, Cr, Cu, Fe, Hf, Ir, Mn, Mo, Nb, Os, Pd, Pt, Re, Rh, Ru, Sc, Si, Ta, Tc, Ti, V, W, Y, Zn, and Zr. It is found that (i) both the bulk and shear moduli of Ni-X decrease approximately linearly with increasing equilibrium volume, especially within each group of 3d, 4d, or 5d transition-metal alloying elements; (ii) all alloying elements considered herein increase the ratio of bulk to shear modulus (i.e., the ductility) and the elastic anisotropy of the Ni-X alloys; and (iii) the largest decrease of elastic properties of Ni is caused by alloying element Y. It is observed that the change of elastic properties of Ni due to various alloying elements is traceable from the distribution of (magnetization) charge density, for instance the spherical distribution of charge density facilitates shear deformation, resulting in a lower shear-related property. Using a proposed quasistatic approach based on the predicted elasticity-volume-temperature relationship, the isothermal and the isentropic elastic properties are predicted for the dilute Ni-X alloys at finite temperatures, displaying a decreasing trend with respect to temperature for each Ni-X system. Computed elastic properties are in favorable accord with available experimental data.

282. W. Y. Wang, S. L. Shang, H. Z. Fang, H. Zhang, Y. Wang, S. Mathaudhu, X. Hui and Z. K. Liu, Effect of composition on atomic structure,diffusivity and viscosity of liquid Al-Zr alloys, Metall. Mater. Trans. A, 43 (2012) 3471-3480

DOI: 10.1007/s11661-011-1054-8

281. A. J. Wang, S. L. Shang, Y. Du, L. Chen, J. C. Wang, and Z. K. Liu, Effects of pressure and vibration on the thermal decomposition of cubic Ti1-xAlxN, Ti1-xZrxN, and Zr1-xAlxN coatings: A first-principles study, J. Mater. Sci. 47 (2012) 7621-7627.

DOI: 10.1007/s10853-011-6223-z

280. Z. K. Liu, X Li, and Q. M. Zhang, Maximizing Coexisting Phases Near Invariant Critical Points for Giant Electrocaloric and Electromechanical Responses in Ferroelectrics, App. Phys. Lett. 101, 082904 (2012)

DOI: 10.1063/1.4747275

279. S. L. Shang, L. G. Hector, Jr., S. Q. Shi, Y. Qi, Y. Wang, and Z. K. Liu, Lattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory, Acta Mater. 60 (2012) 5204-5216.

DOI: 10.1016/j.actamat.2012.06.006

278. A. C. Lieser, C. L. Zacherl, A. Saengdeejing, Z. K. Liu, and L. J. Kecskes, First-principles calculations and thermodynamic re-modeling of the Hf-W system, CALPHAD 38 (2012) 92-99.

DOI: 10.1016/j.calphad.2012.04.005

277. G. Sheng, S. Bhattacharyya, H. Zhang, K. Chang, S. L. Shang, S.N. Mathaudhu, Z. K. Liu and L. Q. Chen, Effective elastic properties of polycrystals based on phase-field description, Mater. Sci. Eng. A, 554(2012), 67-71.

DOI: 10.1016/j.msea.2012.06.012

276. Z. K. Liu, Z. G. Mei, Y. Wang, and S. L. Shang, Nature of ferroelectric-paraelectric transition, Philos. Mag. Lett. 92 (2012) 399-407.

DOI: 10.1080/09500839.2012.683541

275. Y. Wang, H. Z. Fang, C. L. Zacherl, Z. G. Mei, S. L. Shang, L. Q. Chen, P. D. Jablonski, and Z. K. Liu, First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3, Surface science 606, 1422 (2012).

DOI: 10.1016/j.susc.2012.05.006

274. Y. Wang, S. L. Shang, Z. K. Liu, and L. Q. Chen, Mixed-space approach for calculation of vibration-induced dipole-dipole interactions, Phys. Rev. B 85, 224303(2012).

DOI: 10.1103/PhysRevB.85.224303

273. C. L. Zacherl, S. L. Shang, A. Saengdeejing, and Z. K. Liu, Phase stability and thermodynamic modeling of the Re-Ti system supplemented by first-principles calculations, CALPHAD, 38, (2012) 71-80

DOI: 10.1016/j.calphad.2012.05.001

272. A. Leineweber, F. Lienert, S. L. Shang, Z. K. Liu, and E. J. Mittemeijer, Ni3N compound layers produced by gaseous nitriding of nickel substrates; layer growth, macrostresses and intrinsic elastic anisotropy, J. Mater. Res., 27 (2012) 1531-1541.

DOI: 10.1557/jmr.2012.40

Abstract:

271. H. Z. Fang, Y. Wang, S. L. Shang, Paul D. Jablonski and Z. K. Liu., First-principles calculations of interfacial and segregation energies in a-Cr2O3, . J. Phys.: Condens. Matter 24 (2012) 225001.

DOI: 10.1088/0953-8984/24/22/225001

270. G. Sheng, J. M. Hu, J. X. Zhang, Y. L. Li, Z. K. Liu and L. Q. Chen, Phase-field simulations of thickness-dependent domain stability in PbTiO3 thin films, , Acta Materialia 60 (2012) 3296–3301.

DOI: 10.1016/j.actamat.2012.03.003

269. A. J. Wang, S. L. Shang, D. D. Zhao, J. Wang, L. Chen, Y. Du, Z. K. Liu, T. Xu, and S. Q. Wang, Structural, phonon and thermodynamic properties of fcc-based metal nitrides from first-principles calculations, CALPHAD 37 (2012) 126-131.

DOI: 10.1016/j.calphad.2012.02.008

268. A. Leineweber, S. L. Shang, Z. K. Liu, M. Widenmeyer, and R. Niewa, Crystal structure determination of Hägg carbide c-Fe5C2 by first-principles calculations and Rietveld refinement, Z. Kristallogr. 227 (2012) 207-220.

DOI: 10.1524/zkri.2012.1490

Abstract: X-ray powder-diffraction data recorded using different wave lengths as well as neutron powder diffraction data on Hägg carbide, χ-Fe5C2, were evaluated by Rietveld or Pawley refinements, respectively. Likewise, employing different starting models, first-principles calculations using density functional theory (DFT) involving structure optimisation with respect to energy were performed for χ-Fe5C2. The results from diffraction and DFT imply a crystal structure having a monoclinic C2/c symmetry with a quite regular (monocapped) trigonal-prismatic coordination of C by Fe atoms. The anisotropy of the microstrain broadening observed in the powder-diffraction patterns agrees with the anisotropy of the reciprocal Young’s module obtained from elastic constants calculated by DFT. The anisotropic microstrain broadening can to some degree, be modelled allowing for a triclinic distortion of the metric of χ-Fe5C2 (deviation of the lattice angle γ from 90°) involving reflection spitting, which mimics the hkl-dependently broadened reflections. This distortion corresponds to the most compliant shear direction of the monoclinic χ-Fe5C2. The anisotropic microstrain broadening results from microstress induced e.g. by anisotropic thermal expansion inducing misfit between the grains, in association with the intrinsic anisotropic elastic compliance of χ-Fe5C2. This anisotropic microstrain broadening was likely the origin of previous proposals of triclinic P-1 space-group symmetry for the crystal structure of χ-Fe5C2, which is rejected in the present work.

267. S. L. Shang, W. Y. Wang, Y. Wang, Y. Du, J. X. Zhang, A. D. Patel, and Z. K. Liu, Temperature-dependent ideal strength and stacking fault energy of fcc Ni: A first-principles study of shear deformation, J. Phys.: Condens. Matter 24 (2012) 155402.

DOI: 10.1088/0953-8984/24/15/155402

266. D. E. Kim, S. L. Shang, and Z. K. Liu, Effects of alloying elements on thermal expansions of γ-Ni and γ ’-Ni3Al by first-principles calculations, Acta Mater. 60 (2012) 1846-1856

DOI: 10.1016/j.actamat.2011.12.005

265. H. Z. Fang, W. Y. Wang, Paul D. Jablonski and Z. K. Liu, Effects of reactive elements on the structure and diffusivity of liquid chromia: An ab initio molecular dynamics study, Phys. Rev. B, 85, 014207 (2012)

DOI: 10.1103/PhysRevB.85.014207

264. S. L. Shang, Y. Wang, Z. G. Mei, X. D. Hui, and Z. K. Liu, Lattice dynamics, thermodynamics, and bonding strength of lithium-ion battery materials LiMPO4 (M = Mn, Fe, Co, and Ni): A comparative first-principles study, J. Mater. Chem.,22(2012)1142-1149

DOI: 10.1039/C1JM13547C

263. H. Zhang, S. L. Shang, Y. Wang, L. Q. Chen, Z. K. Liu, Thermodynamic properties of Laves phase in the Mg-Al-Ca system at finite temperature from first-principles, Intermetallics 22 (2012) 17-23

DOI: 10.1016/j.intermet.2011.08.019

262. J. Wróbel, L. G. Hector Jr., W. Wolf, S. L. Shang, Z. K. Liu, and K. J. Kurzydlowski, , Thermodynamic and mechanical properties of lanthanum – magnesium phases from density functional theory, J. Alloys Compd. 512 (2012) 296-310.

DOI: 10.1016/j.jallcom.2011.09.085

2011 (261 - 240)

261. Y. Wang, C. L. Zacherl, S. L. Shang, L.-Q. Chen, and Z.-K. Liu, Phonon dispersions in random alloys: A formulism based on SQS force constants, 2011 J. Phys.: Condens. Matter 23 485403 doi:10.1088/0953-8984/23/48/485403

DOI: 10.1088/0953-8984/23/48/485403

260. J. Wang, S. L. Shang, Y. Wang, Z. G. Mei, Y. F. Liang, Y. Du, and Z. K. Liu, First-principles calculations of binary Al compounds: enthalpies of formation and elastic properties, , CALPHAD, 35 (2011) 562–573.

DOI: 10.1016/j.calphad.2011.09.009

259. A. M. Elmadani, D. J. Green, Z. G. Mei, Z. K. Liu, and S. Dynan, Effect of Lead Oxide Vapor on the Strength of Alumina, , Int. J. Appl. Ceram. Technol., 8 [6] 1517–1524 (2011)

DOI: 10.1111/j.1744-7402.2011.02619.x

258. J. C. Wu, J. Zheng, C. L. Zacherl, P. Wu, Z. K. Liu, and R. Xu, Hybrid functionals study of band bowing, band edges and electronic structures of Cd1-xZnxS solid solution, , The Journal of Physical Chemistry: C, 2011, 115, 19741–19748,

DOI: 10.1021/jp204799q

257. A. Saengdeejing, Y. Wang, and Z. K. Liu, Effect of carbon on lattice parameters of the MgB2 thin films: A computational study, Physica C, 471 (19-20), 2011, 553-557

DOI: 10.1016/j.physc.2011.07.002

256. S. L. Shang, L. G. Hector Jr., Y. Wang, and Z. K. Liu, Anomalous energy pathway of vacancy migration and self-diffusion in hcp Ti, Phys. Rev. B 83 (2011) 224104

DOI: 10.1103/PhysRevB.83.224104

255. Y. Wang, S. L. Shang, L. Q. Chen and Z. K. Liu, Magnetic Excitation and Thermodynamics of BaFe2As2, Int J. Quantum Chem. 111, 3565-3570 (2011)

DOI: 10.1002/qua.22865

Abstract: Magnetic excitation of the iron‐based superconductor parent compound BaFe2As2 at finite temperature are addressed with a first‐principles formulation of the Helmholtz energy, which can account for the finite temperature mixture of many magnetic configurations. We find that it is the spin exchange coupling in the interplane c direction that dictates the spin density wave ordering. We have also quantitatively predicted the pressure dependence of the spin density wave ordering temperature, the Schottky anomaly, and the temperature dependence of thermal populations of several low‐energy spin configurations, all in agreement with available experimental data. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

254. X. S. Zhao, S. L. Shang, Z. K. Liu, and J. Y. Shen, Elastic properties of cubic, tetragonal and monoclinic ZrO2 from first-principles calculations, J. Nucl. Mater., 415 (1), 2011, pp. 13-17

DOI: 10.1016/j.jnucmat.2011.05.016

253. Y. F. Liang, S. L. Shang, J. Wang, Y. Wang, F. Ye, J. P. Lin, G. L. Chen, and Z. K. Liu, First-principles calculations of phonon and thermodynamic properties of Fe-Si compounds, Intermetallics, 19(10), 2011, pp. 1374-1384

DOI: 10.1016/j.intermet.2011.04.009

252. Z. G. Mei, Y. Wang, S. L. Shang, and Z. K. Liu, First-principles study of the lattice dynamics and thermodynamics of TiO2 polymorphs, Inorg. Chem., 2011, 50 (15), pp 6996-7003

DOI: 10.1021/ic200349p

251. Jianchuan Wang, Yong Du, Honghui Xu, Chao Jiang, Yi Kong, Lixian Sun, Zi-Kui Liu, Native defects in LiNH2: A first-principles study, Phys. Rev. B 84 (2011) 024107

DOI: 10.1103/PhysRevB.84.024107

250. Zi-Kui Liu, Yi Wang, and Shun-Li Shang, Origin of Negative Thermal Expansion Phenomenon in Solids, Scr. Mater. 65 (8), 2011, 664-667

DOI: 10.1016/j.scriptamat.2011.07.001

249. W. Y. Wang, H. Z. Fang, S. L. Shang, H. Zhang, Y. Wang, X. Hui, S. Mathaudhu, and Z. K. Liu, Atomic structure and diffusivity in liquid Al80Ni20 by ab initio molecular dynamics simulations, Physica B: Condensed Matter, 406 (2011), 3089-3097

DOI: 10.1016/j.physb.2011.05.013

248. D. E. Kim, J. E. Saal, L. Zhou, S. L. Shang, Y. Du, and Z. K. Liu, Thermodynamic Modeling of the Fcc Order/Disorder Transformations in the Co-Pt System, CALPHAD, 35(3) (2011), pp. 323-330

DOI: 10.1016/j.calphad.2011.04.005

247. S. L. Shang, Y. Wang, D. E. Kim, C. L. Zacherl, Y. Du, and Z. K. Liu, Structural, vibrational, and thermodynamic properties of ordered and disordered Ni1-xPtx alloys from first-principles calculations, Phys. Rev. B, Vol. 83, 2011, 144204

DOI: 10.1103/PhysRevB.83.144204

246. Yi Wang, James E. Saal, Pingping Wu, Jianjun Wang, Shunli Shang, Zi-Kui Liu, and Long-Qing Chen, First-principles lattice dynamics and heat capacity of BiFeO3, Acta Mater. 59 (2011) 4229-4234.

DOI: 10.1016/j.actamat.2011.03.047

245. S. L. Shang, J. Wang, Y. Wang, Y. Du, and Z. K. Liu, Phonon and thermodynamic properties of Al-Mn compounds: A first-principles study, Comput. Mater. Sci., Vol. 50, 2011, 2096-2103

DOI: 10.1016/j.commatsci.2011.02.015

244. J. Wang, H.H. Xu, S.L. Shang, L.J. Zhang, Y. Du, W.Q. Zhang, S.H. Liu, P.S. Wang, and Z. K. Liu, Experimental investigation and thermodynamic modeling of the Cu-Si-Zn system with the refined description for the Cu-Zn system, CALPHAD, 35 (2011) 191-203

DOI: 10.1016/j.calphad.2011.02.001

243. S. Ganeshan, L. G. Hector Jr., and Z. K. Liu, First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model, Acta. Mat. 59 (2011) 3214-3228

DOI: 10.1016/j.actamat.2011.01.062

242. Z. G. Mei, S. L. Shang, Y. Wang, and Z. K. Liu, Thermodynamics of multiferroic BiFeO3: Applications for the deposition of BiFeO3 thin films, App. Phys. Lett. Vol. 98 (2011), 131904

DOI: 10.1063/1.3573809

Abstract: The formation enthalpy of BiFeO3 from oxides is studied by density-functional theory. It is predicted to be a small negative value by local density approximation plus U calculations, which is used to study the phase equilibria and chemical potential-temperature phase diagram of BiFeO3 by the calculation of phase diagram approach. The predicted processing window for BiFeO3 agrees well with experimental oxygen partial pressure-temperature conditions. We further predict that Bi chemical potential represented by its partial pressure can be used to adjust the stability window of BiFeO3. This opens another dimension in tailoring processing conditions for optimal growth of BiFeO3 films.

241. D. E. Kim, V. R. Manga, S. N. Prins and Z. K. Liu, First-principles calculations and thermodynamic modeling of the Al-Pt binary system, CALPHAD, 35 (2011), pp. 20-29,

DOI: 10.1016/j.calphad.2010.10.008

240. Y. Wang, J. E. Saal, S. L. Shang, X. D. Hui, L. Q. Chen, and Z. K. Liu, Effects of Spin Structures on Fermi Surface Topologies in BaFe2As2, Solid State Commun. 151, 272 (2011)

DOI: 10.1016/j.ssc.2010.12.012

2010 (239 - 202)

239. C. Y. Yu, X. D. Hui, X. H. Chen, X. J. Liu, D. Y. Lin, Z. K. Liu and G. L. Chen, Ab initio molecular dynamics simulation of the atom packing and density of Al-Ni amorphous alloys,, Science China-Technological Sciences, Vol.53, 2010, 3175-3182

DOI: 10.1007/s11431-010-4173-3

238. S. L. Shang, J. E. Saal, Z. G. Mei, Y. Wang, and Z. K. Liu, Magnetic thermodynamics of fcc Ni from first-principles partition function approach, J. Appl. Phys., Vol. 108, 2010, 123514

DOI: 10.1063/1.3524480

Abstract: Exploration of longstanding issues in magnetic materials, for example the nature of Curie/Néel temperature and the Schottky anomaly of heat capacity, appeals to reliable models at finite temperatures. Based on first-principles calculations and partition function approach with the microstates being the collinear magnetic configurations, the magnetic thermodynamics of fcc Ni, including the heat capacity and the pressure-dependent Curie temperature, is predicted well and compared with the results from experiments and mean-field approach. As demonstrated in fcc Ni, it is found that the magnetic thermodynamics containing anomalies stems from the magnetic configurational entropy caused by the competition of various magnetic states.

237. J. E. Saal, D. Shin, A. J. Stevenson, G. L. Messing and Z. K. Liu, First-principles thermochemistry and CALPHAD thermodynamic modeling of the Al2O3-Nd2O3-SiO2-Y2O3 pseudo-quaternary system, J. Am. Cer. Soc., Vol. 93 Issue 12, (2010) 4158-4167

DOI: 10.1111/j.1551-2916.2010.03993.x

Abstract: The Al2O3–Nd2O3–SiO2–Y2O3 pseudoquaternary system was thermodynamically modeled with a focus on the phase equilibria concerning the sintering of neodymium‐doped yttrium aluminum garnet, Nd:YAG ((Y1−xNdx)3Al5O12). The Nd2O3–SiO2 and Nd2O3–Y2O3 systems were evaluated. Due to the lack of experimental thermochemical data, first‐principles calculations were used to predict the enthalpy of formation of Nd2SiO5 and the enthalpy of mixing of Nd in YAG. Isothermal sections of the Al2O3–Nd2O3–SiO2, Al2O3–Nd2O3–Y2O3, and Nd2O3–SiO2–Y2O3 pseudoternary systems are presented.

236. V. R. Manga, J. E. Saal, Y. Wang, V. H Crespi, and Z. K. Liu, Magnetic perturbation and associated energies of the antiphase boundaries in ordered Ni3Al, J. Appl. Phys., 108, 103509 (2010)

DOI: 10.1063/1.3513988

Abstract: The anisotropy of antiphase boundary (APB) energies in ordered L12–Ni3Al is studied, owing to its importance in understanding the anomalous flow behavior of this intermetallic compound. We report first-principle calculations for two types of APBs in the ordered compound: (001) and (111). The magnetic perturbations associated with these APBs are calculated as a function of supercell size to ensure that their periodic images are isolated both magnetically and elastically. The magnetic perturbation associated with the (111) APB is wider than that of the (001) APB. The fully relaxed, spin-polarized APB energies for (001) and (111) APBs are calculated to be 82 mJ/m2 and 177 mJ/m2, respectively. The resulting anisotropy ratio of σ(111)/σ(001)=2.16, which is significantly higher than previously reported values, suggests that cross-slip between (001) and (111) is highly favorable.

235. S. Ganeshan, L.G. Hector, Jr., and Z. K. Liu, First-principles study of self-diffusion in hcp Mg and Zn, Comput. Mater. Sci. Vol. 50, (2010), 301-307

DOI: 10.1016/j.commatsci.2010.08.019

234. Y. Wang, J. J. Wang, J. E. Saal, S. L. Shang, L. -Q. Chen, and Z. K. Liu, Phonon dispersion in Sr2RuO4 studied by a first-principles cumulative force-constant approach, Phys. Rev. B 82, 172503 (2010)

DOI: 10.1103/PhysRevB.82.172503

233. J. E. Saal, Y. Wang, S. L. Shang, Z. K. Liu, Thermodynamic Properties of Co3O4 and Sr6Co5O15 from First-Principles, , Inorg. Chem., 2010, 49 (22), pp 10291–10298,

DOI: 10.1021/ic100835a

232. G. Sheng, Y. L. Li, J. X. Zhang, S. Choudhury, Q. X. Jia, V. Gopalan, D. Schlom, Z. K. Liu and L. Q. Chen, Phase transitions and domain stabilities in biaxially strained (001) SrTiO3 epitixal thin films, J. Appl. Phys., 108, 084113 (2010)

DOI: 10.1063/1.3488636

Abstract: We applied phase-field approach to investigate both ferroelectric and antiferrodistortive transitions in (001) SrTiO3 epitaxial thin films that are strained biaxially. A domain/phase stability diagram of “misfit strain-temperature” was constructed for equibiaxially strained (001) SrTiO3 thin films, which exhibits significant differences from previous diagrams obtained using thermodynamic analysis of a single domain. For unequibiaxially strained (001) SrTiO3 thin films, “misfit strain-misfit strain” domain stability diagrams at several representative temperatures were obtained. The predicted phase transitions, domain stabilities, and domain structures in three different SrTiO3 thin films under either equibiaxial or unequibiaxial strains agree well with experimental observations.

231. Y. Wang, J. E. Saal, Z. G. Mei, P. Wu, J. Wang, S. L. Shang, Z. K. Liu, and L. Q. chen, A First-Principles Scheme to Phonons of High Temperature Phase: No Imaginary Modes for Cubic SrTiO3, Appl. Phys. Lett. 97, 162907 (2010)

DOI: 10.1063/1.3505338

Abstract: The issue of imaginary phonon modes predicted by first-principles calculations for high-temperature structures of most materials has been a longstanding problem for decades. We propose that the observed high-temperature structures are actually dynamic averages of related low-temperature structures. This theory is used to predict the phonon dispersions of cubic SrTiO3. The calculated phonon dispersions for the cubic phase, using the force constants calculated from the tetragonal phases, are found to be in remarkably good agreement with existing neutron data, without exhibiting any imaginary phonon modes.

230. Y. Wang, S. L. Shang, H. Zhang, L. -Q. Chen, and Z. K. Liu, Thermodynamic Fluctuations in Magnetic States: Fe3Pt as a Prototype, Phil. Mag. Lett. Vol. 90, 2010, 851-859.

DOI: 10.1080/09500839.2010.508446

229. C. L. Zacherl, J. E. Saal, Y. Wang, and Z. K. Liu, First-principles calculations and thermodynamic modeling of the Re-Y system with extension to the Ni-Re-Y system, Intermetallics, Vol. 18, (2010) 2412-2418.

DOI: 10.1016/j.intermet.2010.08.032

228. M. N. Task, D. E. Kim, Z. K. Liu, B. Gleeson, F. S. Pettit, G. H. Meier, Phase Stability and Oxidation Behavior of an Alumina Scale-Forming NiCrAlY Alloy, Oxid. Met. 74 (3-4) 179-191 (2010)

DOI: 10.1007/s11085-010-9206-6

227. S. L. Shang, H. Zhang, Y. Wang, and Z. K. Liu, Temperature-dependent elastic stiffness constants of α- and θ -Al2O3 from first-principles calculations, J. Phys.: Condens. Matter, Vol. 22, 2010, 375403.

DOI: 10.1088/0953-8984/22/37/375403

226. Y. Wang, J. E. Saal, J. J. Wang, A. Saengdeejing, S. L. Shang, L. Q. Chen, and Z. K. Liu, Broken symmetry, strong correlation, and splitting between longitudinal and transverse optical phonons of MnO and NiO from first principles, Phys. Rev. B, (Rapid Communication) 82, 081104 (2010).

DOI: 10.1103/PhysRevB.82.081104

225. S. L. Shang, Y. Wang, and Z. K. Liu, Thermodynamic fluctuations among magnetic states from first-principles phonon calculations: The case of bcc Fe, Phys. Rev. B, Vol. 82, 2010, 014425

DOI: 10.1103/PhysRevB.82.014425

224. Z. K. Liu, H. Zhang, S. Ganeshan, Y. Wang , and S. N. Mathaudhu, Computational Modeling of Effects of Alloying Elements on Elastic Coefficients, , Scr. Mater. 63 (2010) 686–691

DOI: 10.1016/j.scriptamat.2010.03.049

223. Y. Wang, S. L. Shang, X. D. Hui, L. Q. Chen, and Z. K. Liu, Effects of Spin Structures on Phonons in BaFe2As2, Appl. Phys. Lett. 97, 022504 (2010)

DOI: 10.1063/1.3464166

Abstract: The dependences of phonons on the spin structures of BaFe2As2 were studied using first-principles supercell approach. We considered the nonmagnetic, checkerboard, stripe, and spin-density-wave structures as well as a spin structure labeled as STR17. We find that STR17 is lower in energy than the stripe. It is seen the ∼20 meV missing peak at the generalized phonon density-of-states and the measured specific heat are well reproduced when the magnetic effects are accounted. We see phonon energy gaps for all the four magnetic structures but not for the nonmagnetic structure.

222. S. H. Lee, V. R. Manga, and Z. K. Liu, Effect of Mg, Ca, and Zn on stability of LiBH4 through computational thermodynamics, Int. J. Hydrogen. Energy, 35 (13) 2010, 6812-6821

DOI: 10.1016/j.ijhydene.2010.04.014

221. J. H. Lee, X. Ke, R. Misra, J. F. Ihlefeld, X. S. Xu, Z. G. Mei, T. Heeg, M. Roeckerath, J. Schubert, Z. K. Liu, J.L. Musfeldt, P. Schiffer, and D.G. Schlom, Adsorption-controlled growth of BiMnO3 thin films by molecular-beam epitaxy, Appl. Phys. Lett. 96 (2010), 262905

DOI: 10.1063/1.3457786

Abstract: We have developed the means to grow BiMnO3 thin films with unparalleled structural perfection by reactive molecular-beam epitaxy and determined its band gap. Film growth occurs in an adsorption-controlled growth regime. Within this growth window bounded by oxygen pressure and substrate temperature at a fixed bismuth overpressure, single-phase films of the metastable perovskite BiMnO3 may be grown by epitaxial stabilization. X-ray diffraction reveals phase-pure and epitaxial films with ω rocking curve full width at half maximum values as narrow as 11 arc sec (0.003°). Optical absorption measurements reveal that BiMnO3 has a direct band gap of 1.1±0.1 eV.

220. Z. G. Mei, S. L. Shang, Y. Wang, and Z. K. Liu, First-principles study of structural and elastic properties of monoclinic and orthorhombic BiMnO3, J. Phys. Cond. Mat. 22 (2010) 295404

DOI: 10.1088/0953-8984/22/29/295404

219. X. Hui, S. N. Liu, S. J. Pang, L. C. Zhuo, T. Zhang, G. L. Chen, Z. K. Liu, High zirconium based bulk metallic glasses with large plasticity, Scr. Mater., Vol. 63 (2), 2010, 239-242

DOI: 10.1016/j.scriptamat.2010.03.065

218. S. L. Shang, A. Saengdeejing, Z. G. Mei, D. E. Kim, H. Zhang, S. Ganeshan, Y. Wang, and Z. K. Liu, First-principles calculations of pure elements: Equations of state and elastic stiffness constants, Comput. Mater. Sci., Vol. 48 (4), 2010, 813-826

DOI: 10.1016/j.commatsci.2010.03.041

217. S. Ganeshan, S. L. Shang, Y. Wang, Z. K. Liu, Temperature dependent elastic coefficients of Mg2X (X= Si, Ge, Sn, Pb) compounds from first-principles calculations, J. Alloy. Compd., Vol. 498 (2), 2010, 191-198

DOI: 10.1016/j.jallcom.2010.03.153

216. H. Zhang, S. L. Shang, Y. Wang, A. Saengdeejing, L. Q. Chen, Z. K. Liu, First-principles calculations of elastic, phonon and thermodynamic properties of Al12Mg17, Acta Mater., Vol. 58 (11), 2010, 4012-4018

DOI: 10.1016/j.actamat.2010.03.020

215. G. Sheng, Y. L. Li, J. X. Zhang, S. Choudhury, Q. X. Jia, V. Gopalan, D. Schlom, Z. K. Liu and L. Q. Chen, A modified Landau-Devonshire thermodynamic potential for strontium titanate, Appl. Phys. Lett., 96, 232902 (2010)

DOI: 10.1063/1.3442915

Abstract: The range of reported values of the Landau energy coefficients of bulk SrTiO3 leads to uncertainty in not only the magnitude but also the direction of the calculated spontaneous polarization in SrTiO3 thin films in a state of biaxial tension. In this study, we use experimental results from strained SrTiO3 films together with phase-field simulations to refine the values of the Landau energy coefficients and report a modified thermodynamic potential for bulk strontium titanate. The transition temperatures and ferroelectric/antiferrodistortive domain stabilities predicted from this modified potential agree well with measurements on biaxially strained SrTiO3 thin films.

214. Y. Wang, J. J. Wang, H. Zhang, V. R. Manga, S. L. Shang, L. Q. Chen, and Z. K. Liu, A First-principles Approach to Elasticity at Finite Temperatures, J. Phys. Cond. Mat. 22 (2010) 225404

DOI: 10.1088/0953-8984/22/22/225404

213. Y. Wang, L. Q. Chen, Z. K. Liu, and S. N. Mathaudhu, First-principles Calculations of Twin-boundary and Stacking-fault Energies in Magnesium, , Scr. Mater. 62 (2010) 646–649,

DOI: 10.1016/j.scriptamat.2010.01.014

212. A. J. Wang, S. L. Shang, Y. Du, Y. Kong, L. J. Zhang, L. Chen, D. D. Zhao, and Z. K. Liu, Sturctural and elastic properties of cubic and hexagonal TiN and AlN from first-princiles calculations, Comput. Mater. Sci., Vol. 48, 2010, 705-709

DOI: 10.1016/j.commatsci.2010.03.014

211. D. E. Kim, S. L Shang, and Z. K. Liu, Effects of alloying elements on elastic properties of Ni3Al by first-principles calculations, Intermetallics, Vol. 18 (2010) 1163-1171

DOI: 10.1016/j.intermet.2010.02.024

210. Y. Wang, J. J. Wang, W. Y. Wang, Z. G. Mei, S. L. Shang, L. Q. Chen, and Z. K. Liu, A Mixed-space Scheme to the Direct Method for Phonons in Polar Materials, J. Phys. Cond. Mat. (Fast Track Communication) 22 (2010) 202201

DOI: 10.1088/0953-8984/22/20/202201

209. A. Saengdeejing, Y. Wang, and Z. K. Liu, Structural and Thermodynamic Properties of Compounds in the Mg-B-C system from First-principles Calculations, Intermetallics, Vol. 18 (2010) 803-808.

DOI: 10.1016/j.intermet.2009.12.015

208. S. L. Shang, Y. Wang, Y. Du, and Z. K. Liu, Entropy favored ordering: Phase stability of Ni3Pt revisited by first-principles, Intermetallics, 18 (2010) 961-964.

DOI: 10.1016/j.intermet.2010.01.011

207. G. Sheng, T. Wang, Q. Du, K. G. Wang, Z. K. Liu, and L. Q. Chen, Coarsening kinetics of a two phase mixture with highly disparate diffusion mobility, Commun. Comput. Phys., 8 (2010) 249-264

DOI: 10.4208/cicp.160709.041109a

206. S. H. Lee and Z. K. Liu, First-principles calculations and thermodynamic modeling of Cs-In system, CALPHAD, 34 (2010) 134-137

DOI: 10.1016/j.calphad.2010.01.005

205. H. Zhang, Y. Wang, S. L. Shang, C. Ravi, C. Wolverton, L. Q. Chen, Z. K. Liu, Solvus boundaries of (meta)stable phases in the Al-Mg-Si system: first-principles phonon calculations and thermodynamic modeling, CALPHAD, 34 (2010) 20-25

DOI: 10.1016/j.calphad.2009.10.009

204. J. E. Saal, S. L. Shang, Y. Wang and Z. K. Liu, Magnetic phase transformations of FCC and HCP Co at zero Kelvin, J. Phys. Cond. Mat, 22 (2010) 096006

DOI: 10.1088/0953-8984/22/9/096006

203. S. L Shang, Y. Wang, D. E. Kim, and Z. K. Liu, First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al, Comput. Mater. Sci., Vol. 47, 2010, 1040-1048

DOI: 10.1016/j.commatsci.2009.12.006

202. J. Valdes, S. L. Shang, Z. K. Liu, P. King, and X. B. Liu, Quenching differential thermal analysis and thermodynamic calculation to determine partition coefficients of solute elements in simplified Ni-base superalloys, Metall. Mater. Trans. A, Vol.41A, 2010, 487-498

DOI: 10.1007/s11661-009-0132-7

2000’s

2009 (201 - 175)

201. M. Mantina, L. Q. Chen, and Z. K. Liu, Predicting Diffusion Coefficients from First-principles via Eyring’ s Reaction Rate Theory, Defect and Diffusion Forum, Vol. 294 (2009) pp 1-13

DOI: 10.4028/www.scientific.net/DDF.294.1

Abstract: A simplified approach to predicting diffusion coefficients directly from first-principles is proposed. In this approach, the atomic jump frequencies are calculated through the Eyring’s reaction rate theory while the temperature dependence of diffusion coefficients are accounted using phonon theory within the quasi-harmonic approximation. The procedure can be applied to both self-diffusion and impurity diffusion coefficients and different crystal systems. Applications to self-diffusion coefficients in fcc Cu, bcc Mo, hcp Mg and impurity diffusion coefficients of Li in fcc Al, W in bcc Mo and Cd in hcp Mg show agreement with experimental measurements.

200. Z. K. Liu, First-Principles Calculations and CALPHAD modeling of Thermodynamics, J. Phase Equilib. Diffus., Vol. 30, 2009, 517-534

DOI: 10.1007/s11669-009-9570-6

199. M. Mantina, S. L. Shang, Y. Wang, L. Q. Chen, Z. K. Liu, 3d transition metal impurities in aluminum: A first-principles study, Phys. Rev. B., 80, 184111 (2009)

DOI: 10.1103/PhysRevB.80.184111

198. A. Wang, L. Zhou, Y. Kong, Y. Du, Z. K. Liu, S. L. Shang, Y. Ouyang, J. Wang, L. Zhang, J. Wang, First-principles study of binary special quasirandom structures for the Al-Cu, Al-Si, Cu-Si, and Mg-Si systems, CALPHAD, Vol.33, 2009, 769-772

DOI: 10.1016/j.calphad.2009.10.007

197. S. H. Zhou, Y. Wang, L. Q. Chen, Z. K. Liu and R. E. Napolitano, Solution-based Thermodynamic Modeling of the Ni-Ta and Ni-Mo-Ta Systems using First-Principle Calculations, CALPHAD,Vol.33, 2009, 631-641

DOI: 10.1016/j.calphad.2009.06.006

196. D. E. Kim, S. L. Shang, Z. K. Liu, Effects of alloying elements on elastic properties of Ni by first-principles calculations, Comput. Mater. Sci., Vol.47, 2009, 254-260

DOI: 10.1016/j.commatsci.2009.07.014

195. Z. G. Mei, S. L. Shang, Y. Wang, and Z. K. Liu, Density-functional study of the thermodynamic properties and the pressure– temperature phase diagram of Ti, Phys. Rev. B., Vol. 80, 2009, 104116,

DOI: 10.1103/PhysRevB.80.104116

194. Z. K. Liu, A Materials Research Paradigm Driven by Computation, JOM, Vol. 61(10), 2009, 18-20

DOI: 10.1007/s11837-009-0143-2

193. J. Wang, Y. Du, H. Xu, L. Sun, and Z. K Liu, Diffusion of hydrogen vacancy in Na3AlH6,, Appl. Phys. Lett., 95, 111910 (2009)

DOI: 10.1063/1.3225152

Abstract: We perform first-principles calculations to investigate neutral and charged H vacancies dynamics involving vacancy formation and diffusion in Na3AlH6. We find that the activation barrier for local diffusion (diffusion within AlH5 unit) is smaller than that of nonlocal diffusion (diffusion between AlH6 and AlH5 units) for all types of H vacancies; H diffusion in Na3AlH6 is dominated by mobility of positively charged H vacancies. Furthermore, our results confirm that the observed highly mobile species by anelastic spectroscopy measurements is probably the positively charged H vacancies in the form of local diffusion.

192. A. G. Garay, Trápaga, Z. K. Liu, R. Arróyave, , Thermodynamic Modeling of the Si–Sr System, CALPHAD, Vol. 33, 2009, 550-556

DOI: 10.1016/j.calphad.2009.07.001

191. S. L. Shang, G. Sheng, Y. Wang, L. Q. Chen, and Z. K. Liu, Elastic properties of cubic and rhombohedral BiFeO3 from first-principles calculations, Phys. Rev. B., Vol. 80, 2009, 052102

DOI: 10.1103/PhysRevB.80.052102

190. Y. Wang, L.G. Hector, Jr., H. Zhang, S. L. Shang, L. Q. Chen, and Z. K. Liu, Thermodynamic Framework for a System with Itinerant-Electron Magnetism, J. Phys.: Condens. Matter, Vol.21, 2009, 326003

DOI: 10.1088/0953-8984/21/32/326003

189. J.F. Ihlefeld, W. Tian, Z. K. Liu, W.A. Doolittle, M. Bernhagen, P. Reiche, R. Uecker, R. Ramesh, and D.G. Schlom, Adsorption-Controlled Growth of BiFeO3 by MBE and Integration with Wide Band Gap Semiconductors,, IEEE Trans. Ultrason. Ferroelectr. Freq. Control, 56 (8), 1528-1533 (2009)

DOI: 10.1109/TUFFC.2009.1216

188. M. Mantina, Y. Wang, L. Q. Chen, Z. K. Liu, and C. Wolverton, First-Principles Impurity Diffusion Coefficients, Acta Mater., Vol. 57, 2009, 4102-4108

DOI: 10.1016/j.actamat.2009.05.006

187. W. Xiong, Y. Kong, Y. Du, Z. K. Liu, M. Selleby and W. H. Sun, Thermodynamic investigation of the galvanizing systems, I: Refinement of the thermodynamic description for the Fe-Zn system,, CALPHAD, Vol.33, 2009, 433-440

DOI: 10.1016/j.calphad.2009.01.002

186. S. Ganeshan, S. L. Shang, Y. Wang and Z. K. Liu , Effect of alloying elements on the elastic properties of Mg from first-principles calculations, Acta Mater., Vol. 57, 2009, 3876-3884

DOI: 10.1016/j.actamat.2009.04.038

185. H. Zhang, S. L. Shang, J. E. Saal, A. Saengdeejing, Y. Wang, L. Q. Chen, Z. K Liu, Enthalpies of Formation of Magnesium Compounds from First-Principles Calculations, Intermetallics, Vol. 17, 2009, 878-885

DOI: 10.1016/j.intermet.2009.03.017

184. S. Lee, G. A. Rossetti, Z. K. Liu, and C. A. Randall, Evaluation of Landau coefficients and intrinsic ferroelectric properties in nonstoichiometric perovskite oxide Ba1−xTi1−yO3−x−2y, J. Appl. Phys., Vol.105, 2009, 093519.

DOI: 10.1063/1.3109210

Abstract: The properties of many electronic materials are governed by defect type, distribution, and concentration. In this paper, we demonstrate the influence of equilibrated nonstoichiometry on the ferroelectric properties of the perovskite BaTiO3. It is shown from measurements of the transition temperature, thermal hysteresis, latent heat, and transformation strain that the concentration of partial and/or full Schottky defects significantly alters the nature of the weak first-order transition between paraelectric and ferroelectric phases. The coefficients of a conventional 2-4-6 Ginzburg–Landau polynomial, determined from the measured transition parameters, were also found to vary as functions of the defect type and concentration. These results illustrate for the first time the strong sensitivity of the Landau coeffecients characterizing the properties of the monodomain ferroelectric state to nonstoichiometry involving partial Schottky disorder reactions in the perovskite-structured oxides. The strong dependence of the Landau coefficients on the defect concentration points to the fact that most classical descriptions of the ferroelectric state for these materials, as found in the literature, are based on materials that are nonstoichiometric. The results underscore the importance of attaining an equilibrium state through controlled high-temperature processing in furthering a fundamental understanding of ferroelectricity in perovskite materials.

183. S. L. Shang, L. G. Hector, Jr., Y. Wang, H. Zhang, and Z. K. Liu, First-principles study of elastic and phonon properties in the heavy fermion compound CeMg, J. Phys.: Condens. Matter, Vol. 21, 2009, 246001.

DOI: 10.1088/0953-8984/21/24/246001

182. J. Preussner, S. Prins, R. Volkl, Z. K. Liu and U. Glatzel, Determination of phases in the system chromium-platinum (Cr-Pt) and thermodynamic calculations,, Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process., Vol.510-11, 2009, 322-327

DOI: 10.1016/j.msea.2008.10.059

181. Z. G. Mei, S. L. Shang, Y. Wang, and Z. K. Liu, Density-functional study of the pressure-induced phase transitions in Ti at zero Kelvin, Phys. Rev. B., 79, 134102 (2009)

DOI: 10.1103/PhysRevB.79.134102

180. H. Z. Fang, X. Hui, G. L. Chen and Z. K. Liu, Al-centered icosahedral ordering in Cu46Zr46Al8 bulk metallic glass, Appl. Phys. Lett., 94, 091904 (2009)

DOI: 10.1063/1.3086885

Abstract: Icosahedral short-range order, of which Al atoms are caged in the center of icosahedra with Cu and Zr atoms being the vertices, has been evidenced in the Cu46Zr46Al8 glassy structure by ab initio molecular dynamics simulation. These Al-centered clusters distribute irregularly in the three-dimensional space and form a “backbone” structure of the Cu46Zr46Al8 glass alloy. It is suggested that this kind of local structural feature is attributed to the requirement of efficient dense packing and the chemical affinity between Zr–Zr, Zr–Al, and Cu–Zr atoms. Our calculated results are found to be in good agreement with the experimental data.

179. S. Ganeshan, S. L. Shang, H. Zhang, Y. Wang, M. Mantina and Z. K. Liu, Elastic constants of binary Mg compounds from first-principles calculations, , Intermetallics, 17 (2009) 313–318,

DOI: 10.1016/j.intermet.2008.11.005

178. W. J. Golumbfskie, S. N. Prins, T. J. Eden and Z. K. Liu, Predictions of the Al-rich region of the Al-Co-Ni-Y System Based Upon First-Principles and Experimental Data, CALPHAD, 33 (2009) 124-135

DOI: 10.1016/j.calphad.2008.09.001

177. X. Hui, H. Z. Fang, G. L. Chen, S. L. Shang, Y. Wang, J. Y. Qin, Z. K. Liu, Atomic Structure of Zr41Ti14Cu12.5Ni10Be22.5 Bulk Metallic Glass Alloy, , Acta Mater., 57 (2009) 376–391,

DOI: 10.1016/j.actamat.2008.09.022

176. S. Lee, C. A. Randall and Z. K. Liu, Factors Limiting Equilibrium in Fabricating a Simple Ferroelectric Oxide: BaTiO3, , J. Am. Ceram. Soc. 92, 222–228 (2009)

DOI: 10.1111/j.1551-2916.2008.02859.x

Abstract: This paper demonstrates a number of features that can contribute to BaTiO3 being perturbed from an equilibrium condition. The BaTiO3 synthesis study was conducted with a modified citrate process, but the kinetic aspects limiting the equilibrium state are believed to be general to any processing route. The equilibrium conditions can be determined through a detailed analysis of the paraelectric–ferroelectric phase transition data measured by differential scanning calorimeter. Broadened and multiple latent heat peaks are found indicating a distribution of slightly different ferroelectric transition temperatures for nonequilibrated BaTiO3 materials. A number of factors have been found that limit the equilibrium conditions, and these include time at formation conditions of temperature and oxygen partial pressure, a second phase BaCO3, and the rapid nucleation of a BaTi2O5 phase on quenching to room temperature from temperatures in and around 1250°C. All of these nonequilibrium factors that occurs at high temperature lead to the ferroelectric phase transition having multiple phase transitions, owing to regions of the BaTiO3 having different partial Schottky concentrations.

175. W.M. Feng, P. Yu, S. Y. Hu, Z. K. Liu, Q. Du, and L.Q. Chen, A Fourier Spectral Moving Mesh Method for the Cahn-Hilliard Equation with Elasticity, Commun. Comput. Phys., Vol. 5, 2009, 582-599

URL: intro/article_detail/cicp/7751.html

2008 (174 - 142)

174. S. L. Shang, S. Ganeshan, H. Zhang, and Z. K. Liu, The development and application of a thermodynamic database for magnesium alloys, JOM, Vol. 60, No. 12, 2008, 45-47.

DOI: 10.1007/s11837-008-0165-1

173. Z. K. Liu, Thermodynamic calculations and phase diagrams for magnesium and its alloys: Part I,, JOM, Vol.60, 2008, No. 12, 31-31.

DOI: 10.1007/s11837-008-0162-4

172. G. Sheng, J. X. Zhang, Y. L. Li, S. Choudhury, Q. X. Jia, Z. K. Liu and L. Q. Chen, Misfit strain–misfit strain diagram of epitaxial BaTiO3 thin films: thermodynamic calculations and phase-field simulations, Appl. Phys. Lett., 93, 232904 (2008)

DOI: 10.1063/1.3039410

Abstract: The effect of anisotropic strains on the phase transitions and domains structures of BaTiO3 thin films was studied using both thermodynamic calculations and phase-field simulations. The misfit strain–misfit strain domain stability diagrams were predicted. The similarity and significant differences between the diagrams from thermodynamic calculations assuming single domains and from phase-field simulations were analyzed. Typical domain structures as a result of anisotropic misfit strains are presented.

171. R. Gao, X. Hui, H. Z. Fang, X. J. Liu, G. L. Chen and Z. K. Liu, Structural characterization of Mg65Cu25Y10 metallic glass from ab initio molecular dynamics, , Comput. Mater. Sci., Vol. 44, 2008, 802–806,

DOI: 10.1016/j.commatsci.2008.05.031

170. T. Wang, G. Sheng, Z. K. Liu and L. Q. Chen, Coarsening Kinetics of γ’ Precipitates in Ni-Al-Mo System, Acta Mater., Vol. 56, 2008, 5544-5551

DOI: 10.1016/j.actamat.2008.07.024

169. H. Z. Fang, X. Hui, G. L. Chen, O. Rolf, Y. H. Liu, Z. K. Liu, Ab initio molecular dynamics simulation for structural transition of Zr during rapid quenching processes, Comput. Mater. Sci., Vol. 43, 2008, 1123-1129

DOI: 10.1016/j.commatsci.2008.03.011

168. J. E. Saal, D. Shin, A. J. Stevenson, G. L. Messing and Z. K. Liu, First-principles calculations and thermodynamic modeling of the Al2O3-Nd2O3 system, J. Am. Ceram. Soc., Vol. 91,2008, 3355-3361

DOI: 10.1111/j.1551-2916.2008.02618.x

Abstract: Using first‐principles calculations, the enthalpies of formation of NdAlO3 and Nd4Al2O9 from neodymia and alumina are predicted to be −41.1 and −104.5 kJ/mol‐form, respectively, and Nd4Al2O9 is predicted to be a stable compound at all temperatures up to its peritectic decomposition temperature. In the case of NdAlO3, where reported experimental enthalpies of formation differ, our predicted value is used to determine which experimental value is more accurate. The enthalpies of formation calculated by the first‐principles method are combined with experimental phase equilibria to evaluate the Gibbs energies of phases in the Al2O3–Nd2O3 system. The resulting Gibbs energy functions are compared with previous modelings of the system and are shown to be an improvement as more thermochemical data have been included. The combined first‐principles/thermodynamic modeling approach employed in the current work shows promise in enabling the evaluation of important ceramic systems in which experimental thermochemical data are scarce.

167. Y. Wang, L.G. Hector, Jr., H. Zhang, S. L. Shang, L. Q. Chen, and Z. K. Liu, Thermodynamics of the Ce g-α transition: Density-functional study, Phys. Rev. B, 78, 2008, 104113

DOI: 10.1103/PhysRevB.78.104113

166. D. Shin, J. E. Saal and Z. K. Liu, Thermodynamic modeling of the Cu-Si system, , CALPHAD, Vol. 32, 2008, 520–526,

DOI: 10.1016/j.calphad.2008.05.003

165. G. Sheng J. X. Zhang, Y. L. Li, S. Choudhury, Q. X. Jia, Z. K. Liu, and L. Q. Chen, Domain stability of PbTiO3 thin films under anisotropic misfit strains: phase-field simulations, J. Appl. Phys., Vol. 104, 2008, 054105

DOI: 10.1063/1.2974093

Abstract: The domain stability and domain structures of (001)-oriented PbTiO3 ferroelectric thin films subject to anisotropic in-plane strains were studied using phase-field method. Based on the simulation results, a room temperature domain/phase stability diagram was constructed for PbTiO3 thin films with the in-plane strains ranging from −5% to 5%. The predicted diagram is both quantitatively and qualitatively different from those obtained using thermodynamic calculations based on a single-domain assumption.

164. K. E. Chen, Y. Cui, Q. Li, C. G. Zhuang, Z. K. Liu and X. X. Xi, Study of MgB2/I/Pb tunnel junctions on MgO (211) substrates,, Appl. Phys. Lett., Vol.93, 2008, 012502

DOI: 10.1063/1.2956414

Abstract: Mg B 2 ∕ insulator ∕ Pb tunnel junctions have been made using MgB2 films on MgO (211) substrates. The c axis of the bottom electrode MgB2 film, parallel to the MgO [111] direction, was tilted with respect to the film normal, exposing the ab planes for electron tunneling. Tunneling contributions from both the σ and π bands were present in the tunneling spectra. The temperature and the magnetic field dependences of both gaps were studied, shedding light on the two-gap properties of MgB2.

163. H.Z. Fang, X. Hui, G.L. Chen, Z.K. Liu, Structural evolution of Cu during rapid quenching by ab initio molecular dynamics, Phys. Lett. A, 372 (2008), 5831-5837

DOI: 10.1016/j.physleta.2008.07.022

162. M. Nikolussi, S. L. Shang, T. Gressmann, A. Leineweber, E. J. Mittemeijer, Y. Wang, and Z. K. Liu, Extreme elastic anisotropy of cementite, Fe3C: first-principles calculations and experimental evidence by X-ray diffraction stress measurements, Scr. Mater., Vol. 59, 2008, 814-817

DOI: 10.1016/j.scriptamat.2008.06.015

161. H. Zhang, Y. Wang, S. Shang, L. Q. Chen, Z. K. Liu, Thermodynamic modeling of Mg-Ca-Ce system by combining First-Principles and CALPHAD method, J. Alloy. Compd., Vol. 463, 2008, 294-301

DOI: 10.1016/j.jallcom.2007.09.020

160. H. Yang, Y. Liu, C. Zhuang, J. Shi, Y. Yao, S. Massidda, M. Monni, Y. Jia, X. X. Xi, Q. Li, Z. K. Liu, Q. Feng, and H. H. Wen, Fully Band-Resolved Scattering Rate in MgB2 Revealed by the Nonlinear Hall Effect and Magnetoresistance Measurements, Phys. Rev. Lett., Vol. 101, 2008, 067001

DOI: 10.1103/PhysRevLett.101.067001

159. D. Shin, W. J. Golumbfskie, E. R. Ryba, and Z. K. Liu, First-principles study of Al-Ni-Y ternary compounds for crystal structure validation, J. Alloy. Compd., Vol. 462/1-2, 2008, 262-266

DOI: 10.1016/j.jallcom.2007.08.010

158. L. Ge, X. Hui, G. L. Chen, Z. K. Liu, Prediction of glass forming ability in Cu-Zr-Ti ternary amorphous alloys, Rare Metal Mat. Eng.(in Chinese), Vol.37, 2008, 589-593.

157. S. Lee, C. A. Randall and Z. K. Liu, Comprehensive Linkage of Defect and Phase Equilibria through Ferroelectric Transition Behavior in BaTiO3-Based Dielectrics: Part II Defect Modeling under Low Oxygen Partial Pressure Conditions, J. Am. Ceram. Soc., Vol. 91, 2008, 1753-1761

DOI: 10.1111/j.1551-2916.2008.02372.x

Abstract: Defect and phase equilibria have been investigated through the ferroelectric phase transition behavior of pure and equilibrated nonstoichiometric BaTiO3powders. The paraelectric–ferroelectric phase transition temperature (TC–T) was found to vary systematically with materials fabricated with different Ba/Ti ratio (g*) and under various oxygen partial pressure () conditions.1The solubility regime, as determined through theTC–Tvariation, decreased with decreasing.2Determining the solubility limits and equilibrating the defect reactions at the solubility limits provide a direct approach to calculate the defect formation energies and provide data to test a new defect model for concurrent defect reactions of partial Schottky and reduction defects. A refined approach introduces a balanced equilibrium between the oxygen vacancy concentrations controlled by the partial Schottky and reduction reactions. In the limiting ambient cases the approach gives the expected results, and also fully explains the solubility trends under low's. Universally, the theory supports all the experimental data over different temperatures and's.

156. S. Lee, C. A. Randall and Z. K. Liu, Comprehensive Linkage of Defect and Phase Equilibria through Ferroelectric Transition Behavior in BaTiO3-Based Dielectrics: Part I Defect Energies Under Ambient Air Conditions, J. Am. Ceram. Soc., Vol. 91, 2008, 1748-1752

DOI: 10.1111/j.1551-2916.2008.02297.x

Abstract: Defect and phase equilibria have been investigated via the ferroelectric phase transition behavior of pure and equilibrated nonstoichiometric BaTiO3 powder samples. Through fabricating the BaTiO3 materials under highly controlled conditions to preserve the equilibrium conditions with respect to Ba/Ti ratio, annealing temperature (T), and oxygen partial pressure (PO2), systematic variations in the phase transition temperature can be noted with respect to Ba/Ti ratio and T. From the data extracted, we can then determine solubility limits. Equilibrating the defect reactions at the solubility limits provides a direct approach to identify and calculate the defect energetics. The phase transition temperature decreased with increasing concentration of the TiO2 partial‐Schottky defects (BaTi1−δO3−2δ) and the BaO partial‐Schottky defects (Ba1−δTiO3−δ), and showed discontinuous changes in the two‐phase region. The formation enthalpy and entropy for the partial‐Schottky defect reactions was evaluated to be 2.32±0.1 eV and 10.15±0.7 kB for the BaO partial‐Schottky defect, and 2.89±0.1 eV and 8.0±1.5 kB for the TiO2 partial‐Schottky defects equilibrated under air annealing conditions.

155. X. Hui, F. Z. Fang, G. L. Chen, S. L. Shang, Y. Wang, and Z. K. Liu, Icosahedral ordering in Zr41Ti14Cu12.5Ni10Be22.5 bulk metallic glass, Appl. Phys. Lett., 92, 2008, 201913

DOI: 10.1063/1.2931702

Abstract: This paper presents a computational evidence of icosahedral short and medium range ordering in Zr41Ti14Cu12.5Ni10Be22.5 bulk metallic glass using ab initio molecular dynamics simulation. It is found that 1551, 1541, and 1431 types of bond pairs are pronounced in both the liquid and glass states, resulting in icosahedral coordinate polyhedra at low temperatures. By linking the individual icosahedra through vertex-, edge-, face-, and intercross-shared atoms, icosahedral medium range ordering is formed. The predicted homogenized structure factor and pair correlation function of the glass structure have been confirmed to be in agreement with the experimental results.

154. X. Hui, X. J. Liu, R. Gao, H. Y. Hou, H. Z. Fang, Z. K. Liu and G. L. Chen, Atomic structures of Zr-based metallic glasses,, Sci. China Ser. G-Phys. Mech. Astron., Vol.51, 2008, 400-413 (in English), Vol. 38, 2008, 404-416, (in Chinese).

DOI: 10.1007/s11433-008-0052-3 | URL: qikan/manage/wenzhang/08zg0406.pdf

153. S. Zhang, Z. K. Liu, and Q. Han, Thermodynamic modeling of the succinonitrile-water system, J. Phase Equilib. Diffus., Vol. 29, 2008, 247-251

DOI: 10.1007/s11669-008-9283-2

152. Y. Du, J. C. Schuster, Z. K. Liu, R. Hu, P. Nash, W. Sun, W. Zhang, J. Wang, L. Zhang, C. Tang, Z. Zhu, S. Liu, Y. Ouyang, W. Zhang, N. Krendelsberger, A thermodynamic description of the Al-Fe-Si system over the whole composition and temperature ranges via a hybrid approach of CALPHAD and key experiments, Intermetallics, Vol.16, 2008, 554-570.

DOI: 10.1016/j.intermet.2008.01.003

151. C. He, Y. Du, H.-L. Chen, S. Liu, H. Xu, Y. Ouyang, Z.K Liu , Thermodynamic modeling of the Cu–Mn system supported by key experiments, J. Alloy. Compd., Vol. 457, 2008, 233-238

DOI: 10.1016/j.jallcom.2007.03.041

150. M. Mantina, Y. Wang, R. Arroyave, C. Wolverton, L. Q. Chen, Z. K. Liu, First-principles calculation of self-diffusion coefficients, Phys. Rev. Lett., Vol. 100, 2008, 215901

DOI: 10.1103/PhysRevLett.100.215901

149. J. F. Ihlefeld, N. J. Podraza, Z. K. Liu, T. Heeg, D. G. Schlom, R. W. Collins, R. C. Rai, X. Xu, J. L. Musfeldt, Y. B. Chen, X. Q. Pan, J. Schubert, and R. Ramesh, Optical band gap of BiFeO3 grown by adsorption-controlled molecular-beam epitaxy, Appl. Phys. Lett., Vol. 92, 2008, 142908

DOI: 10.1063/1.2901160

Abstract: Bi Fe O 3 thin films have been deposited on (001) SrTiO3 substrates by adsorption-controlled reactive molecular-beam epitaxy. For a given bismuth overpressure and oxygen activity, single-phase BiFeO3 films can be grown over a range of deposition temperatures in accordance with thermodynamic calculations. Four-circle x-ray diffraction reveals phase-pure, epitaxial films with ω rocking curve full width at half maximum values as narrow as 29arcsec (0.008°). Multiple-angle spectroscopic ellipsometry reveals a direct optical band gap at 2.74eV for stoichiometric as well as 5% bismuth-deficient single-phase BiFeO3 films.

148. X. Hui, , R. Gao, G. L. Chen, S. L. Shang, Y. Wang, and Z. K. Liu, Short-to-medium-range order in Mg65Cu25Y10 metallic glass, , Phys. Lett. A, Vol. 372, 2008, 3078–3084,

DOI: 10.1016/j.physleta.2008.01.031

147. K. Teranishi, J. X. Zhang, T. Wang, P. Raghavan, L. Q. Chen, Z. K. Liu, Readily Regenerable Reduced Microstructure Representations, Comput. Mater. Sci., Vol. 42, 2008, 368-379

DOI: 10.1016/j.commatsci.2007.07.015

146. D. Shin and Z. K. Liu, Enthalpy of mixing for ternary fcc solid solutions from special quasirandom structures, CALPHAD, Vol. 32, 2008, 74-81

DOI: 10.1016/j.calphad.2007.09.002

145. Z. K. Liu, S. Hansen, J. Murray, P. Spencer and J. Saal, Summary of the CALPHAD XXXVI 2007 conference, CALPHAD, Vol. 32, 2008, 9-31

DOI: 10.1016/j.calphad.2007.11.002

144. S. L. Shang, A. J. Böttger, Z. K. Liu, , The influence of interstitial distribution on phase stability and properties of hexagonal e-Fe6Cx, e-Fe6Ny, and e-Fe6CxNy phases: a first-principles calculation, Acta Mater., Vol. 56, 2008, 719-725

DOI: 10.1016/j.actamat.2007.10.018

143. A. Kozlov, M. Ohno, R. Arroyave, Z. K. Liu and R. Schmid-Fetzer, Phase Equilibria, Thermodynamics and Solidification Microstructures of Mg-Sn-Ca Alloys Part 1. Experimental investigation and thermodynamic modeling of the ternary Mg-Sn-Ca system, Intermetallics, Vol. 16, 2008, 299-315

DOI: 10.1016/j.intermet.2007.10.010

142. L. Ge, X. Hui, E. R. Wang, G. L. Chen, R. Arroyave, Z. K. Liu, Prediction of the glass forming ability in Cu-Zr binary and Cu-Zr-Ti ternary alloys, Intermetallics, Vol. 16, 2008, 27-33

DOI: 10.1016/j.intermet.2007.07.008

2007 (141 - 110)

141. H. Yang, Y. Jia, L. Shan, Y. Z. Zhang, H. H. Wen, C. G. Zhuang, Z. K. Liu, Q. Li, Y. Cui and X. X. Xi, I-V characteristics of the vortex state in MgB2 thin films,, Phys. Rev. B, Vol.76, 2007, 134513.

DOI: 10.1103/PhysRevB.76.134513

140. S. L. Shang, Y. Wang, Z. K. Liu, C. E. Yang and S. Z. Yin, Band structure of FeBO3: Implications for tailoring the band gap of nanoparticles, , Appl. Phys. Lett., Vol. 91, 2007, 253115. Selected for Virtual Journal of Nanoscale Science & Technology - January 7, 2008, Volume 17, Issue 1

DOI: 10.1063/1.2824869

Abstract: The energy band structure of a transparent, green, room-temperature ferromagnetic FeBO3 has been calculated using density functional theory within the generalized gradient approximation (GGA) and the GGA+U approach. The electronic structure of FeBO3 is predicted to be antiferromagnetic and insulating, both in perfect agreement with available experiments. The predicted band structure, in particular, the shapes of the valence and conduction band edges, provides great insights into tailoring the optical band gap of FeBO3 nanoparticles: for the particle size close to 3nm, the visible spectral region extends from green up to blue due to quantum confinement.

139. J. E. Saal, S. L. Shang and Z. K. Liu, The structural evolution of boron carbide via ab initio calculations, Appl. Phys. Lett.,Vol. 91, 2007, 231915

DOI: 10.1063/1.2818661

Abstract: The distribution of boron and carbon atoms in boron carbide (B4C), the third hardest naturally occurring material, is a hotly debated subject. In the current work, an ab initio approach is applied to the entire composition range of boron carbide (∼8–20at.%C) to determine what disordering mechanisms are responsible for such a large single-phase region. Based on the correctly predicted crystal structures, enthalpy of formation, and infrared phonon modes, we reveal direct evidence in support of a new defect model for boron carbide, where mixing occurs in the icosahedron for carbon-rich compositions and in the chain for boron-rich compositions.

138. S. Zhang, Q. Han, Z. K. Liu, Thermodynamic Investigation of Alkali-Metal-Induced High Temperature Embrittlement in Al-Li Alloys,, Adv. Eng. Mater., Vol. 9, 2007, 981-986

DOI: 10.1002/adem.200700183

137. D. Shin, A. van de Walle, Y. Wang, Z. K. Liu, First-principles study of ternary fcc solution phases from special quasirandom structures, Phys. Rev. B. Vol. 76, 2007, 144204

DOI: 10.1103/PhysRevB.76.144204

136. R. S. Beals, Z. K. Liu, J. W. Jones, P. K. Mallick, D. Emadi, D. Schwam and B. R. Powell, USAMP magnesium powertrain cast components: Fundamental research summary,, JOM, Vol.59 (8), 2007, 43-48.

DOI: 10.1007/s11837-007-0103-7

135. J. X. Zhang, Y. L. Li, Y. Wang, Z. K. Liu, L. Q. Chen, Y. H. Chu, F. Zavaliche and R. Ramesh, Effect of substrate-induced strains on the spontaneous polarization of epitaxial BiFeO3 thin films,, J. Appl. Phys., Vol.101, 2007, 114105.

DOI: 10.1063/1.2743733

Abstract: A single-domain thermodynamic theory is employed to predict the spontaneous polarizations of (001)c, (101)c, and (111)c oriented epitaxial BiFeO3 thin films grown on dissimilar substrates. The effects of various substrate-induced strains on the spontaneous polarization were studied. The dependences of the spontaneous polarization on film orientations and the types of substrate-induced strains were analyzed.

134. Y. Du, J. Wang, J. Zhao, J. C. Schuster, F. Weitzer, R. Schmid-Fetzer, M. Ohno, H. Xua, Z. K. Liu, S. Shang, W. Zhang , Reassessment of the Al-Mn system and a thermodynamic description of the Al-Mg-Mn system, Int. J. Mater. Res., Vol. 98, 2007, 855-871

DOI: 10.3139/146.101547

Abstract: A thermodynamic optimization for the Al – Mn system is performed by considering reliable literature data and newly measured phase equilibria on the Al-rich side. Using X-ray diffraction, differential thermal analysis, and scanning electron microscopy with energy dispersive X-ray spectroscopy methods, the melting behavior of λ-Al4Mn was correctly elucidated, and two invariant reactions associated with λ-Al4Mn (L + μ-Al4Mn λ-Al4Mn at 721 ± 2 °C and L + λ-Al4Mn Al6Mn at 704 ± 2 °C) are observed. The model Al12Mn4(Al, Mn)10 previously used for Al8Mn5 was modified to be Al12Mn5(Al, Mn)9 based on crystal structure data. In addition, the high-temperature form of Al11Mn4 is included in the assessment. Employing fewer adjustable parameters than previous assessments, the present description of the Al – Mn system yields a better overall agreement with the experimental phase diagram and thermodynamic data. The obtained thermodynamic description for the Al – Mn system is then combined with those in the Al – Mg and Mg – Mn systems to form a basis for a ternary assessment. The thermodynamic parameters for ternary liquid and ternary compound Mn2Mg3Al18 (τ) are evaluated on the basis of critically assessed experimental data. The enthalpy of formation for τ resulting from CALPHAD (CALculation of PHAse Diagrams) approach agrees reasonably with that via first-principles methodology. Comparisons between the calculated and measured phase equilibria in the Al – Mg – Mn system show that the accurate experimental information is satisfactorily accounted for by the present description. A reaction scheme for the whole ternary system is presented for practical applications.

133. Y. Wang, Z. K. Liu, L. Q. Chen and C. Wolverton, First-principles calculations of b″-Mg5Si6/a-Al interfaces, Acta Mater., Vol. 55, 2007, 5934-5947

DOI: 10.1016/j.actamat.2007.06.045

132. T. Gressmann, M. Wohlschlögel, S. Shang, U. Welzel, A. Leineweber, E. J. Mittemeijer, and Z. K. Liu, , Elastic anisotropy of g¢-Fe4N and elastic grain interaction in g¢ -Fe4N1-y layers on a-Fe: first-principles calculations and diffraction stress measurements, Acta Mater., Vol. 55, 2007, 5833-5843

DOI: 10.1016/j.actamat.2007.07.001

131. S. Lee, C. A. Randall and Z. K. Liu, Modified phase diagram for the barium oxide-titanium dioxide system for the ferroelectric barium titanate,, J. Am. Ceram. Soc., Vol.90, 2007, 2589-2594.

DOI: 10.1111/j.1551-2916.2007.01794.x

Abstract: The ferroelectric phase transition behavior in BaTiO3 was investigated for various annealing times, temperatures, and Ba/Ti ratios by means of a differential scanning calorimeter. Coupling these observations with powder X‐ray diffraction and transmission electron microscopy allowed new insights into the barium oxide (BaO)–titanium dioxide (TiO2) phase diagram. The transition temperature was varied systematically with the Ba/Ti ratio at annealing temperatures from 1200° to 1400°C in air. The transition temperature decreased with increasing concentrations of BaO and TiO2 partial Schottky defects, and showed a discontinuous change at the phase boundaries. Beyond the solubility region, two peritectoid reactions were confirmed and revised; first around 1150°C for Ba1.054Ti0.946O2.946→Ba2TiO4+BaTiO3 and second 1250°C for BaTi2O5→Ba6Ti17O40+BaTiO3, respectively. All other regimes of the BaO–TiO2 were found to be consistent with the reported diagrams in the literature.

130. P.E.A. Turchi, L. Kaufman, S. Zhou and Z. K. Liu, Thermostatics and kinetics of transformations in Pu-based alloys, , J. Alloy. Compd., Vol. 444–445, 2007, 28–35,

DOI: 10.1016/j.jallcom.2006.10.046

129. S. Prins, R. Arroyave and Z. K. Liu, Defect structures and ternary lattice site preference of the B2 phase in the Al–Ni–Ru system, Acta Mater., Vol. 55, 2007, 4781-4787

DOI: 10.1016/j.actamat.2007.04.048

128. S. Shang, Y. Wang, H. Zhang, Z. K. Liu, Lattice dynamics and anomalous bonding in rhombohedral As: First-principles supercell method, Phys. Rev. B., Vol. 76, 2007, 052301

DOI: 10.1103/PhysRevB.76.052301

127. M. Yang, Y. Zhong, Z. K. Liu, Defect Analysis and Thermodynamic Modeling of LaCoO3-δ, Solid State Ion., Vol. 178, 2007, 1027-1032

DOI: 10.1016/j.ssi.2007.04.014

126. S. Zhou, Y. Wang, F. G. Shi, F. Sommer, L. Q. Chen, Z. K. Liu and R. E. Napolitano, Modeling of Thermodynamic Properties and Phase Equilibria for the Cu-Mg Binary System, , J. Phase Equilib. Diffus., Vol. 28, 2007, 158–166,

DOI: 10.1007/s11669-007-9022-0

125. A. Saengdeejing, J. E. Saal, Y. Wang and Z. K. Liu, Effects of carbon in MgB2 thin films: Intrinsic or extrinsic,, Appl. Phys. Lett., Vol.90, 2007, 151920.

DOI: 10.1063/1.2717569

Abstract: First-principles calculations are performed on MgB2, carbon doped MgB2, and MgB2C2. The trend of calculated lattice parameters of MgB2 with increasing carbon content agrees with bulk experiments but not with thin films produced by hybrid physical-chemical vapor deposition. In this work, the authors propose a model to explain this behavior based on the coefficients of thermal expansion of MgB2 and MgB2C2 as predicted from first principles and of graphite from literature. It is concluded that the effect of carbon on the lattice parameters of MgB2 thin films is extrinsic and due to differences of the coefficients of thermal expansion of different phases.

124. L. Ge, X. Hui, G. L. Chen and Z. K. Liu, Prediction of the glass-forming ability of Cu-Zr binary alloys,, Acta Phys.-Chim. Sin., Vol.23, 2007, 895-899

DOI: 10.1016/S1872-1508(07)60050-3 | URL: qikan/Cpaper/zhaiyao.asp?bsid=8341,

123. D. Shin and Z.K. Liu, Phase stability of hafnium oxide and zirconium oxide on silicon substrate, Scr. Mater., Vol. 57, 2007, 201-204

DOI: 10.1016/j.scriptamat.2007.04.011

122. X.X. Xi, A.V. Pogrebnyakov, S.Y. Xu, K. Chen, Y. Cui, E.C. Maertz, C.G. Zhuang, Qi Li, D.R. Lamborn, J.M. Redwing, Z.K. Liu, A. Soukiassian, D.G. Schlom, X.J. Weng, E.C. Dickey, Y.B. Chen, W. Tian, X.Q. Pan, S.A. Cybart, and R.C. Dynes, MgB2 thin films by hybrid physical–chemical vapor deposition, Physica C, Vol. 456, 2007, 22-37

DOI: 10.1016/j.physc.2007.01.029

121. T. Wang, L.Q. Chen and Z.K. Liu, Lattice Parameters and Local Lattice Distortions in fcc-Ni Solutions, Metall. Mater. Trans. A, Vol.38A, 2007, 562-569

DOI: 10.1007/s11661-007-9091-z

120. S.Y. Hu, J. Murray, H. Weiland, Z.K. Liu and L.Q. Chen, Thermodynamic Description and Growth Kinetics of Stoichiometric Precipitates in the Phase-Field Approach,, CALPHAD, Vol. 31, 2007, 303-312

DOI: 10.1016/j.calphad.2006.08.005

119. S. Shang, T. Wang, and Z. K. Liu, Thermodynamic modeling of the B-Ca, B-Sr, and B-Ba systems,, CALPHAD, Vol. 31, 2007, 286-291.

DOI: 10.1016/j.calphad.2006.11.005

118. P. E. A. Turchi, L. Kaufman and Z. K. Liu, Modeling of Ni–Cr–Mo based alloys: Part II — Kinetics,, CALPHAD, Vol. 31, 2007,237-248

DOI: 10.1016/j.calphad.2006.12.006

117. S. Lee, Z. K. Liu, M. H. Kim, and C. A. Randall, Influence of Non-Stoichiometry on Ferroelectric Phase Transition in BaTiO3, J. Appl. Phys., Vol. 101, 2007, 054119

DOI: 10.1063/1.2710280

Abstract: The ferroelectric phase transition behavior in equilibrated nonstoichiometric BaTiO3 powder samples was characterized by a differential scanning calorimeter. The transition temperature (TC) and enthalpy of transition (ΔHTC) between the paraelectric and ferroelectric phases were varied systematically with defect concentrations through the Ba∕Ti ratio, temperature, and oxygen partial pressure [p(O2)]. It was observed that the different defects such as titanium, barium, and oxygen vacancies all contribute to the changes of TC and ΔHTC. The TC decreased with increasing concentration of TiO2 partial Schottky defects and BaO partial Schottky defects. The annealing temperature increased the TC due to a complex mechanism with the increase of full Schottky defect reactions. In terms of p(O2), TC is constant in the ionic compensation region, and increases with the nonstoichiometry in the electronically compensated p(O2) region.

116. S. Shang, Y. Wang, R. Arroyave, and Z. K. Liu, Phase stability in α- and b-rhombohedral boron, Phys. Rev. B. Vol. 75, 2007, 092101

DOI: 10.1103/PhysRevB.75.092101

115. S. Shang, Y. Wang, and Z. K. Liu, First-principles elastic constants of α- and q-Al2O3, Appl. Phys. Lett., Vol. 90, 2007, 101909

DOI: 10.1063/1.2711762

Abstract: Using an efficient strain-stress method, the first-principles elastic constants cij’s of α-Al2O3 and θ-Al2O3 have been predicted within the local density approximation and the generalized gradient approximation. It is indicated that more accurate calculations of cij’s can be accomplished by the local density approximation. The predicted cij’s of θ-Al2O3 provide helpful guidance for future measurements, especially the predicted negative c15. The present results make the stress estimation in thermally grown oxides containing of α- and θ-Al2O3 possible, which in turn provide helpful insights for preventing the failure of thermal barrier coatings on components in gas-turbine engines.

114. S. Shang and Z. K. Liu, Thermodynamics of the B-Ca, B-Sr, and B-Ba systems: Applications for the fabrications of CaB6, SrB6 and BaB6 thin films, Appl. Phys. Lett., Vol. 90, 2007, 091914

DOI: 10.1063/1.2710081

Abstract: Using the thermodynamic descriptions previously modeled in the boron-alkaline earth metal systems, B–Ca, B–Sr, and B–Ba, the pressure-temperature phase diagrams of these systems have been obtained in the present work, which provide insights into appropriate processing conditions for depositions of the divalent alkaline-earth metal hexaborides, CaB6, SrB6, and BaB6. The present work indicates that the lower the growth pressures, the wider the growth temperature ranges and, in turn, the more favorite control of the growth of thin films for the ferromagnetic hexaborides.

113. S. Shang, Z. J. Liu, and Z. K. Liu, Thermodynamic modeling of the Ba-Ni-Ti system, J. Alloy. Compd., Vol. 430, 2007, 188-193

DOI: 10.1016/j.jallcom.2006.03.096

112. C. Silva, J. Ågren, M. T. Clavaguera-Mora, D. Djurovic, T. Gomez-Acebo, B.-J. Lee, and Z. K. Liu, , Applications of Computational Thermodynamics – The Extension from Phase Equilibrium to Phase Transformations and other Properties,, CALPHAD, Vol. 31, 2007, 53-74

DOI: 10.1016/j.calphad.2006.02.006

111. S. Shang, Y. Wang, and Z. K. Liu, First-principles calculations of phonon and thermodynamic properties in the boron-alkaline earth metal binary system: B-Ca, B-Sr, and B-Ba,, Phys. Rev. B, Vol.75, 2007, 024302

DOI: 10.1103/PhysRevB.75.024302

110. S. Zhang, Q. Han and Z. K. Liu, Fundamental understanding of Na-induced high temperature embrittlement in Al-Mg alloys,, Philos. Mag., Vol.87, 2007, 147-157

DOI: 10.1080/14786430600941587

2006 (109 - 86)

109. Z. J. Liu, P. Leicht, Y. X. Liu and Z. K. Liu, Effect of preheating temperature on the deposition rate of TiCN,, Surf. Coat. Technol., Vol.201, 2006, 2818-2821.

DOI: 10.1016/j.surfcoat.2006.05.034

108. D. Shin, R. Arroyave and Z. K. Liu, Thermodynamic modeling of the Hf-Si-O system,, CALPHAD, Vol.30, 2006, 375-386.

DOI: 10.1016/j.calphad.2006.08.006

107. Y. Yang, S. I. Lee, Z. J. Liu, C. J. Anthony, E. C. Dickey, Z. K. Liu and C. A. Randall, Effect of local oxygen activity on Ni-BaTiO3 interfacial reactions,, Acta Mater., Vol.54, 2006, 3513-3523

DOI: 10.1016/j.actamat.2006.03.025

106. W. M. Feng, P. Yu, S. Y. Hu, Z. K. Liu, Q. Du, and L. Q. Chen, Spectral Implementation of Adaptive Moving Mesh Method for Phase-Field Equations,, J. Comput. Phys., Vol. 220, 2006, 498-510.

DOI: 10.1016/j.jcp.2006.07.013

105. A. Ohno, A. Kozlov, R. Arroyave, Z. K. Liu and R. Schmid-Fetzer, Thermodynamic modeling of the Ca-Sn system based on finite temperature quantities from first-principles and experiment,, Acta Mater., Vol.54, 2006, 4939-4951.

DOI: 10.1016/j.actamat.2006.06.017

104. R. Arroyave and Z. K. Liu, Intermetallics in the Mg-Ca-Sn ternary system: Structural, vibrational, and thermodynamic properties from first principles,, Phys. Rev. B, Vol.74, 2006, 174118.

DOI: 10.1103/PhysRevB.74.174118

103. M. Zinkevich, S. Geupel, F. Aldinger, A. Durygin, S. K. Saxena, M. Yang and Z. K. Liu, Phase diagram and thermodynamics of the La2O3-Ga2O3 system revisited,, J. Phys. Chem. Solids, Vol.67, 2006, 1901-1907.

DOI: 10.1016/j.jpcs.2006.03.012

102. Y. Zhong, J. O. Sofo, A. A. Luo and Z. K. Liu, Thermodynamics modeling of the Mg-Sr and Ca-Mg-Sr systems,, J. Alloy. Compd., Vol.421, 2006, 172-178.

DOI: 10.1016/j.jallcom.2005.09.076

101. T. Wang, L. Q. Chen and Z. K. Liu, First-principles calculations and phenomenological modeling of lattice misfit in Ni-base superalloys,, Mater. Sci. Eng. A, Vol.431, 2006, 196-200.

DOI: 10.1016/j.msea.2006.05.152

100. Z. K. Liu, L. Q. Chen and K. Rajan, Linking length scales via materials informatics,, JOM, Vol.58(11), 2006, 42-50.

DOI: 10.1007/s11837-006-0226-2

99. S. J. Zhang, Q. Y. Han and Z. K. Liu, Thermodynamic modeling of the Al-Mg-Na system,, J. Alloy. Compd., Vol.419, 2006, 91-97.

DOI: 10.1016/j.jallcom.2005.10.002

98. Y. Zhong, K. Ozturk, J. O. Sofo and Z. K. Liu, Contribution of first-principles nergetic to the Ca-Mg thermodynamic modeling,, J. Alloy. Compd., Vol.420, 2006, 98-106.

DOI: 10.1016/j.jallcom.2005.10.033

97. Y. Zhong, J. Liu, R. A. Witt, Y. H. Sohn and Z. K. Liu, Al-2(Mg,Ca) phases in Mg-Al-Ca ternary system: First-principles prediction and experimental identification,, Scr. Mater., 55, 2006, 573-576. Vol

DOI: 10.1016/j.scriptamat.2006.03.068

96. Y. Wang, Z. K. Liu, L. Q. Chen, L. Burakovsky and R. Ahuja, First-principles calculations on MgO: Phonon theory versus mean-field potential approach, J. Appl. Phys., 100, 2006, 023533

DOI: 10.1063/1.2219081

Abstract: Various thermodynamic properties of MgO were studied using both ab initio phonon theory and the mean-field potential (MFP) approach. They include thermal pressure, thermal expansion, the 300K equation of state, and the shock Hugoniot. It is found that the results of ab initio phonon theory and the MFP approach agree with each other, except that ab initio phonon theory gave a poor description of the thermal pressure when temperature became relatively high.

95. D. Shin, R. Arroyave, Z. K. Liu and A. Van de Walle, Thermodynamic properties of binary hcp solution phases from special quasirandom structures,, Phys. Rev. B, Vol.74, 2006, 024204.

DOI: 10.1103/PhysRevB.74.024204

94. C. Jiang, L. Q. Chen and Z. K. Liu, First-principles study of constitutional and thermal point defects in B2PdIn,, Intermetallics, Vol.14, 2006, 248-254.

DOI: 10.1016/j.intermet.2005.05.012

93. W. J. Golumbfskie, R. Arroyave, D. Shin and Z. K. Liu, Finite-temperature thermodynamic and vibrational properties of Al-Ni-Y compounds via first-principles calculations,, Acta Mater., Vol.54, 2006, 2291-2304.

DOI: 10.1016/j.actamat.2006.01.013

92. S. J. Zhang, C. Brubaker, C. Jiang, M. Yang, Y. Zhong, Q. Y. Han and Z. K. Liu, A combined first-principles calculation and thermodynamic modeling of the F-K-Na system,, Mater. Sci. Eng. A, Vol.418, 2006, 161-171.

DOI: 10.1016/j.msea.2005.11.037

91. P. E. A. Turchi, L. Kaufman and Z. K. Liu, Modeling of Ni-Cr-Mo based alloys: Part I – phase stability,, CALPHAD, Vol.30, 2006, 70-87.

DOI: 10.1016/j.calphad.2005.10.003

90. R. Arroyave and Z. K. Liu, Thermodynamic modelling of the Zn-Zr system,, CALPHAD, Vol.30, 2006, 1-13.

DOI: 10.1016/j.calphad.2005.12.006

89. W. Golumbfskie and Z. K. Liu, CALPHAD/first-principles re-modeling of the Co-Y binary system,, J. Alloy. Compd., Vol.407, 2006, 193-200.

DOI: 10.1016/j.jallcom.2005.06.037

88. Z. J. Liu, C. McNerny, P. Mehrotra, Y. X. Liu and Z. K. Liu, Computational investigations of the bonding layer in CVD-coated WC+Co cutting tools,, J. Phase Equilib. Diffus., Vol.27, 2006, 30-33.

DOI: 10.1361/105497106X92772 | URL: content/asm/jped/2006/00000027/00000001/art00006

87. R. Arroyave, A. van de Walle and Z. K. Liu, First-principles calculations of the Zn-Zr system,, Acta Mater., Vol.54, 2006, 473-482.

DOI: 10.1016/j.actamat.2005.09.018

86. M. Emelianenko, Z. K. Liu and Q. Du, A new algorithm for the automation of phase diagram calculation,, Comput. Mater. Sci., Vol.35, 2006, 61-74.

DOI: 10.1016/j.commatsci.2005.03.004

2005 (85 - 71)

85. Y. Zhong, M. Yang and Z. K. Liu, Contribution of first-principles nergetic to Al-Mg thermodynamic modeling,, CALPHAD, Vol.29, 2005, 303-311.

DOI: 10.1016/j.calphad.2005.08.004

84. D. J. Seol, S. Y. Hu, Z. K. Liu, L. Q. Chen, S. G. Kim and K. H. Oh, Phase-field modeling of stress-induced surface instabilities in heteroepitaxial thin films,, J. Appl. Phys., Vol.98, 2005, 044910.

DOI: 10.1063/1.1996856

Abstract: A phase-field model for investigating the surface morphological evolution of a film is developed, taking into account the surface energies of film and substrate, the interfacial energy between the film and substrate, and the elastic energy associated with the lattice mismatch between the film and substrate. Using the lattice mismatch and the surface energies for the Ge∕Si heteroepitaxial system, the morphology of islands and the formation of a wetting layer are investigated using two-dimensional simulations. The results show that the wetting angle increases continuously with the increase in the lattice mismatch, and the surface angle of the island on wetting layer varies with the island size. It is demonstrated that the anisotropy of elastic interactions alone is not sufficient to cause surface angle discontinuity or faceting that is observed in experiments.

83. Venimadhav A., A. Soukiassian, D. A. Tenne, Q. Li, X. X. Xi, D. G. Schlom, R. Arroyave, Z. K. Liu, H. P. Sun, X. Q. Pan, M. Lee and N. P. Ong, Structural and transport properties of epitaxial NaxCoO2 thin films,, Appl. Phys. Lett., Vol.87, 2005, 172104.

DOI: 10.1063/1.2117619

Abstract: We have studied structural and transport properties of epitaxial NaxCoO2 thin films on (0001) sapphire substrate prepared by topotaxially converting an epitaxial Co3O4 film to NaxCoO2 with annealing in Na vapor. The films are c-axis oriented and in-plane aligned with [101¯0]NaxCoO2 rotated by 30° from [101¯0] sapphire. Different Na vapor pressures during the annealing resulted in films with different Na concentrations, which showed distinct transport properties.

82. R. Arroyave, D. Shin and Z. K. Liu, Modification of the thermodynamic model for the Mg-Zr system,, CALPHAD, Vol.29, 2005, 230-238.

DOI: 10.1016/j.calphad.2005.07.004

81. Z. J. Liu, Z. K. Liu, C. McNerny, P. Mehrotra and A. Inspektor, Investigations of the bonding layer in commercial CVD coated cemented carbide inserts,, Surf. Coat. Technol., 198, 2005, 161-164. Vol

DOI: 10.1016/j.surfcoat.2004.10.112

80. Y. Zhong, A. A. Luo, J. O. Sofo and Z. K. Liu, First-principles investigation of laves phases in Mg-Al-Ca system,, Mater. Sci. Forum, Vol.488-489, 2005, 169-175.

DOI: 10.4028/www.scientific.net/MSF.488-489.169

Abstract: Recent experiments and first-principles calculations in the literature revealed the existence of a C36 laves phase in the Al2Ca-Mg2Ca pseudo-binary system in addition to the C14-Mg2Ca and C15-Al2Ca laves phases. In the present work, special quasirandom structures (SQS) for all three laves phases were constructed. The structures possess local pair and multisite correlation functions that mimic those of the corresponding random structures. First-principles calculations were carried out based on the SQS developed to predict the enthalpy of formation in the Al2Ca-Mg2Ca pseudo-binary system. It was observed that the enthalpy of formation of C36 is very close to that of C14 at the Mg2Ca end and decreases with the addition of small amount of Al, while the enthalpy of formation of C14 increases with the addition of Al. It is thus energetically plausible that C36 is stable in the Al2C- Mg2Ca pseudo-binary system.

79. S. H. Zhou, R. Arroyave, C. A. Randall and Z. K. Liu, Thermodynamic modeling of the binary barium-oxygen system,, J. Am. Ceram. Soc., Vol.88, 2005, 1943-1948.

DOI: 10.1111/j.1551-2916.2005.00368.x

Abstract: The phase equilibria and thermodynamic properties of the binary Ba–O system were analyzed. The Gibbs energy functions of individual phases were modeled, and the model parameters were obtained by means of the CALculation of PHAse Diagram (CALPHAD) technique, based on available experimental data in the literature. The liquid phase was described with a two‐sublattice ionic model. For the non‐stoichiometric BaO and BaO2 phases, a two‐sublattice ionic model was applied, and two sets of Gibbs energy functions were obtained by treating them either as separate phases or as a common solution phase with a miscibility gap. The ionic sublattice models used in the present work provide an approach to better describe the physical behavior of the Ba–O binary system such as defect chemistry and doping effects, which will be studied in multicomponent systems.

78. J. W. Wang, C. Wolverton, S. Muller, Z. K. Liu and L. Q. Chen, First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al,, Acta Mater., 53, 2005, 2759-2764.

DOI: 10.1016/j.actamat.2005.02.035

77. C. Jiang, L. Q. Chen and Z. K. Liu, First-principles study of constitutional point defects in B2NiAl using special quasirandom structures,, Acta Mater., Vol.53, 2005, 2643-2652.

DOI: 10.1016/j.actamat.2005.02.026

76. S. H. Zhou, Y. Wang, C. Jiang, J. Z. Zhu, L. Q. Chen and Z. K. Liu, First-principles calculations and thermodynamic modeling of the Ni-Mo system,, Mater. Sci. Eng. A, Vol.397, 2005, 288-296.

DOI: 10.1016/j.msea.2005.02.037

75. P. E. A. Turchi, V. Drchal, J. Kudrnovsky, C. Colinet, L. Kaufman and Z. K. Liu, Application of ab initio and CALPHAD thermodynamics to Mo-Ta-W alloys,, Phys. Rev. B, 71, 2005, 094206. Vol

DOI: 10.1103/PhysRevB.71.094206

74. Y. Wang, Z. K. Liu, L. Q. Chen, L. Burakovsky, D. L. Preston, W. Luo, B. Johansson and R. Ahuja, Mean-field potential calculations of shock-compressed porous carbon,, Phys. Rev. B, Vol.71, 2005, 054110.

DOI: 10.1103/PhysRevB.71.054110

73. R. Arroyave, D. Shin and Z. K. Liu, Ab initio thermodynamic properties of stoichiometric phases in the Ni-Al system,, Acta Mater., Vol.53, 2005, 1809-1819.

DOI: 10.1016/j.actamat.2004.12.030

72. Y. Wang, C. Woodward, S. H. Zhou, Z. K. Liu and L. Q. Chen, Structural stability of Ni-Mo compounds from first-principles calculations,, Scr. Mater., Vol.52, 2005, 17-20.

DOI: 10.1016/j.scriptamat.2004.09.007

71. K. Ozturk, Y. Zhong, L. Q. Chen, C. Wolverton, J. O. Sofo and Z. K. Liu, Linking first-principles energetics to CALPHAD: An application to thermodynamic modeling of the Al-Ca binary system,, Metall. Mater. Trans. A, Vol.36A, 2005, 5-13

DOI: 10.1007/s11661-005-0133-0

2004 (70 - 57)

70. Z. K. Liu, L.-Q. Chen, P. Raghavan, Q. Du, J. O. Sofo, S. A. Langer and C. Wolverton, An integrated framework for multi-scale materials simulation and design,, J. Comput-Aided Mater. Des., Vol.11, 2004, 183–199.

DOI: 10.1007/s10820-005-3173-2

69. N. S. Jacobson, Z. K. Liu, L. Kaufman and F. Zhang, Thermodynamic modeling of the YO1.5-ZrO2 system,, J. Am. Ceram. Soc., Vol.87, 2004, 1559-1566.

DOI: 10.1111/j.1551-2916.2004.01559.x

Abstract: The YO1.5–ZrO2 system consists of five solid solutions, one liquid solution, and one intermediate compound. A thermodynamic description of this system is developed, which allows calculation of the phase diagram and thermodynamic properties. Two different solution models are used—a neutral species model with YO1.5 and ZrO2 as the components and a charged species model with Y3+, Zr4+, O2−, and vacancies as components. For each model, regular and subregular solution parameters are derived from selected phase equilibrium and thermodynamic data. The neutral species and charged species modeling results are compared.

68. K. Teranishi, P. Raghavan and Z. K. Liu, Towards A Grid Enabled System for Multicomponent Materials Design,, 4th IEEE/ACM International Symposium on Cluster Computing and the Grid, (CD-ROM, Refereed with an acceptance rate of 28%), Chicago, Illinois, 2004

DOI: 10.1109/CCGrid.2004.1336696

67. T. Wang, J. Z. Zhu, R. A. Mackay, L. Q. Chen and Z. K. Liu, Modeling of lattice parameter in the Ni-Al system,, Metall. Mater. Trans. A, Vol.35A, 2004, 2313-2321.

DOI: 10.1007/s11661-006-0211-y

66. C. Jiang, C. Wolverton, J. Sofo, L. Q. Chen and Z. K. Liu, First-principles study of binary bcc alloys using special quasirandom structures,, Phys. Rev. B, Vol.69, 2004, 214202.

URL: abstract/PRB/v69/e214202

65. B. A. Hull, S. E. Mohney and Z. K. Liu, Thermodynamic modeling of the Ni-Al-Ga-N system,, J. Mater. Res., Vol.19, 2004, 1742-1751.

URL: s_mrs/sec_subscribe.asp?CID=2234&DID=82595&action=detail

64. C. O. Brubaker and Z. K. Liu, A computational thermodynamic model of the Ca-Mg-Zn system,, J. Alloy. Compd., Vol.370, 2004, 114-122.

DOI: 10.1016/j.jallcom.2003.08.097

63. J. Z. Zhu, T. Wang, A. J. Ardell, S. H. Zhou, Z. K. Liu and L. Q. Chen, Three-dimensional phase-field simulations of coarsening kinetics of gamma ‘ particles in binary Ni-Al alloys,, Acta Mater., Vol.52, 2004, 2837-2845.

DOI: 10.1016/j.actamat.2004.02.032

62. Y. Zhong, C. Wolverton, Y. A. Chang and Z. K. Liu, A combined CALPHAD/first-principles remodeling of the thermodynamics of Al-Sr: unsuspected ground state energies by “rounding up the (un)usual suspects”, Acta Mater., Vol.52, 2004, 2739-2754.

DOI: 10.1016/j.actamat.2004.02.022

61. Y. Wang, Z. K. Liu and L. Q. Chen, Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations,, Acta Mater., Vol.52, 2004, 2665-2671.

DOI: 10.1016/j.actamat.2004.02.014

60. Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen and Z. K. Liu, Ab initio lattice stability in comparison with CALPHAD lattice stability,, CALPHAD, 28, 2004, 79-90. Vol

DOI: 10.1016/j.calphad.2004.05.002

59. X. X. Xi, A. V. Pogrebnyakov, X. H. Zeng, J. M. Redwing, S. Y. Xu, Q. Li, Z. K. Liu, J. Lettieri, V. Vaithyanathan, D. G. Schlom, H. M. Christen, H. Y. Zhai and A. Goyal, Progress in the deposition of MgB2 thin films,, Supercond. Sci. Technol., Vol.17, 2004, S196-S201.

URL: EJ/abstract/0953-2048/17/5/021/

58. J. Z. Zhu, T. Wang, S. H. Zhou, Z. K. Liu and L. Q. Chen, Quantitative interface models for simulating microstructure evolution,, Acta Mater., Vol.52, 2004, 833-840.

DOI: 10.1016/j.actamat.2003.10.017

57. Z. K. Liu, Thermodynamic calculations of carbonitrides in microalloyed steels,, Scr. Mater., Vol.50, 2004, 601-606.

DOI: 10.1016/j.scriptamat.2003.11.032

2003 (56 - 45)

56. S. J. Zhang, D. W. Shin and Z. K. Liu, Thermodynamic modeling of the Ca-Li-Na system,, CALPHAD, Vol.27, 2003, 235-241.

DOI: 10.1016/j.calphad.2003.09.001

55. K. Ozturk, Y. Zhong, A. A. Luo and Z. K. Liu, Creep resistant Mg-Al-Ca alloys: Computational thermodynamics and experimental investigation,, JOM, Vol.55 (11), 2003, A40-A44.

DOI: 10.1007/s11837-003-0208-6

54. Z. J. Liu, S. H. Zhou, X. X. Xi and Z. K. Liu, Thermodynamic reactivity of the magnesium vapor with substrate materials during MgB2 deposition,, Physica C-Superconductivity and Its Applications, Vol.397, 2003, 87-94.

DOI: 10.1016/j.physc.2003.07.006

53. X. X. Xi, X. H. Zeng, A. V. Pogrebnyakov, A. Soukiassian, S. Y. Xu, Y. F. Hu, E. Wertz, Q. Li, Y. Zhong, C. O. Brubaker, Z. K. Liu, E. M. Lysczek, J. M. Redwing, J. Lettieri, D. G. Schlom, W. Tian, H. P. Sun and X. Q. Pan, Deposition and properties of superconducting MgB2 thin films,, Journal of Superconductivity, Vol.16, 2003, 801-806.

DOI: 10.1023/A:1026294632677

52. W. J. Golumbfskie, M. F. Amateau, T. J. Eden, J. G. Wang and Z. K. Liu, Structure-property relationship of a spray formed Al-Y-Ni-Co alloy,, Acta Mater., Vol.51, 2003, 5199-5209.

DOI: 10.1016/S1359-6454(03)00383-5

51. C. Jiang and Z. K. Liu, Computational investigation of constitutional liquation in Al-Cu alloys,, Acta Mater., Vol.51, 2003, 4447-4459.

DOI: 10.1016/S1359-6454(03)00280-5

50. Y. L. Li, S. Choudhury, Z. K. Liu and L. Q. Chen, Effect of external mechanical constraints on the phase diagram of epitaxial PbZr1-xTixO3 thin films – thermodynamic calculations and phase-field simulations,, Appl. Phys. Lett., Vol.83, 2003, 1608-1610.

DOI: 10.1063/1.1600824

Abstract: The phase diagram of a PbZr1−xTixO3 (PZT) film constrained by a much thicker substrate was studied using both thermodynamic calculations and phase-field approach. It was found that the ferroelectric transition temperature is increased with substrate constraint regardless of the nature of the constraint, i.e., tensile or compressive. The maximum increase in the transition temperature occurs near x=0.5, and the morphotropic phase boundary is shifted considerably by the substrate constraint. It is shown that the orthorhombic phase (|P1|=|P2|≠0, P3=0) that does not exist in the bulk becomes stable under a tensile constraint, and the rhombohedral phase (|P1|=|P2|=|P3|≠0) in the bulk is distorted in the constrained film, i.e., |P1|=|P2|≠0, |P3|≠0. The phase diagrams obtained by the phase-field approach indicated that the stability region for the tetragonal phase is much wider than that obtained from the thermodynamic calculations assuming a single-domain, especially under tensile substrate constraint. The discrepancy between the two methods becomes larger as substrate constraint changes from compressive to tensile, implying that thermodynamic calculations are unreliable for constructing stability diagram of PZT, particularly under a tensile constraint.

49. Y. Zhong, K. Ozturk and Z. K. Liu, Thermodynamic modeling of the Ca-Sr-Zn ternary system,, J. Phase Equilib., Vol.24, 2003, 340-346.

DOI: 10.1361/105497103770330325

48. X. X. Xi, X. H. Zeng, A. V. Pogrebnyakov, S. Y. Xu, Q. Li, Y. Zhong, C. O. Brubaker, Z. K. Liu, E. M. Lysczek, J. M. Redwing, J. Lettieri, D. G. Schlom, W. Tian and X. Q. Pan, In situ growth of MgB2 thin films by hybrid physical-chemical vapor deposition,, IEEE T. Appl. Supercon., Vol.13, 2003, 3233-3237.

DOI: 10.1109/TASC.2003.812209

47. D. S. Filimonov, Z. K. Liu and C. A. Randall, Phase relations in the BaO-TiO2-delta system under highly reducing conditions,, Mater. Res. Bull., Vol.38, 2003, 545-553.

DOI: 10.1016/S0025-5408(03)00033-3

46. X. H. Zeng, A. V. Pogrebnyakov, M. H. Zhu, J. E. Jones, X. X. Xi, S. Y. Xu, E. Wertz, Q. Li, J. M. Redwing, J. Lettieri, V. Vaithyanathan, D. G. Schlom, Z. K. Liu, O. Trithaveesak and J. Schubert, Superconducting MgB2 thin films on silicon carbide substrates by hybrid physical-chemical vapor deposition,, Appl. Phys. Lett., Vol.82, 2003, 2097-2099.

DOI: 10.1063/1.1563840

Abstract: We have used two polytypes of silicon carbide single crystals, 4H-SiC and 6H-SiC, as the substrates for MgB2 thin films grown by hybrid physical-chemical vapor deposition (HPCVD). The c-cut surface of both polytypes has a hexagonal lattice that matches closely with that of MgB2. Thermodynamic calculations indicate that SiC is chemically stable under the in situ deposition conditions for MgB2 using HPCVD. The MgB2 films on both polytypes show high-quality epitaxy with a Rutherford backscattering channeling yield of 12%. They have Tc above 40 K, low resistivities, high residual resistivity ratios, and high critical current densities. The results demonstrate that SiC is an ideal substrate for MgB2 thin films.

45. Z. K. Liu, Thermodynamic modeling of organic carbonates for lithium batteries,, J. Electrochem. Soc., Vol.150, 2003, A359-A365.

DOI: 10.1149/1.1553786

2002 (44 - 35)

44. X. X. Xi, X. H. Zeng, A. Soukiassian, J. Jones, J. Hotchkiss, Y. Zhong, C. O. Brubaker, Z. K. Liu, J. Lettieri, D. G. Schlom, Y. F. Hu, E. Wertz, Q. Li, W. Tian, H. P. Sun and X. Q. Pan, Thermodynamics and thin film deposition of MgB2 superconductors,, Supercond. Sci. Technol., Vol.15, 2002, 451-457.

URL: EJ/abstract/0953-2048/15/3/333/

43. C. Jiang and Z. K. Liu, Thermodynamic modeling of the indium-palladium system,, Metall. Mater. Trans. A, Vol.33, 2002, 3597-3603.

DOI: 10.1007/s11661-002-0235-x

42. D. S. Filimonov, Z. K. Liu and C. A. Randall, An oxygen nonstoichiometry study of barium polytitanates with hollandite structure,, Mater. Res. Bull., Vol.37, 2002, 2373-2382.

DOI: 10.1016/S0025-5408(02)00853-X

41. Y. L. Li, S. Y. Hu, Z. K. Liu and L. Q. Chen, Effect of substrate constraint on the stability and evolution of ferroelectric domain structures in thin films,, Acta Mater., Vol.50, 2002, 395-411.

DOI: 10.1016/S1359-6454(01)00360-3

40. X. H. Zeng, A. V. Pogrebnyakov, A. Kotcharov, J. E. Jones, X. X. Xi, E. M. Lysczek, J. M. Redwing, S. Y. Xu, J. Lettieri, D. G. Schlom, W. Tian, X. Q. Pan and Z. K. Liu, In situ epitaxial MgB2 thin films for superconducting electronics,, Nat. Mater., Vol.1, 2002, 35-38.

DOI: 10.1038/nmat703

39. D. S. Filimonov, Z. K. Liu and C. A. Randall, Synthesis and thermal stability of a new barium polytitanate compound, Ba1.054Ti0.946O2.946,, Mater. Res. Bull., Vol.37, 2002, 467-473.

DOI: 10.1016/S0025-5408(01)00815-7

38. J. Z. Zhu, Z. K. Liu, V. Vaithyanathan and L. Q. Chen, Linking phase-field model to CALPHAD: application to precipitate shape evolution in Ni-base alloys,, Scr. Mater., 46, 2002, 401-406. Vol

DOI: 10.1016/S1359-6462(02)00013-1

37. K. Ozturk, L. Q. Chen and Z. K. Liu, Thermodynamic assessment of the Al-Ca binary system using random solution and associate models,, J. Alloy. Compd., Vol.340, 2002, 199-206.

DOI: 10.1016/S0925-8388(01)01713-3

36. Y. L. Li, S. Y. Hu, Z. K. Liu and L. Q. Chen, Effect of electrical boundary conditions on ferroelectric domain structures in thin films,, Appl. Phys. Lett., Vol.81, 2002, 427-429.

DOI: 10.1063/1.1492025

Abstract: The domain structures in a ferroelectric thin film are studied using a phase-field model. A cubic-to-tetragonal ferroelectric phase transition in lead titanate thin film is considered. Both elastic interactions and electrostatic interactions are taken into account. The focus is on the effect of electrical boundary conditions on the domain morphologies and volume fractions. It is shown that different electric boundary conditions may have a significant effect on the domain structures.

35. S. H. Zhou and Z. K. Liu, Evaluation of the thermodynamic properties and phase equilibria of the Re-Ta-W system,, Metall. Mater. Trans. A, Vol.33, 2002, 2781-2787.

DOI: 10.1007/s11661-002-0263-6

2001 (34 - 28)

34. L. Kaufman, P. E. A. Turchi, W. M. Huang and Z. K. Liu, Thermodynamics of the Cr-Ta-W system by combining the ab initio and CALPHAD methods,, CALPHAD, Vol.25, 2001, 419-433.

DOI: 10.1016/S0364-5916(01)00061-X

33. C. O. Brubaker and Z. K. Liu, A computational thermodynamic assessment of the Ca-Zn system,, CALPHAD, Vol.25, 2001, 381-390.

DOI: 10.1016/S0364-5916(01)00057-8

32. L. Q. Chen, C. Wolverton, V. Vaithyanathan and Z. K. Liu, Modeling solid-state phase transformations and microstructure evolution,, MRS Bull., Vol.26 (3), 2001, 197-202.

DOI: 10.1557/mrs2001.42

31. Y. L. Li, S. Y. Hu, Z. K. Liu and L. Q. Chen, Phase-field model of domain structures in ferroelectric thin films,, Appl. Phys. Lett., Vol.78, 2001, 3878-3880.

DOI: 10.1063/1.1377855

Abstract: A phase-field model for predicting the coherent microstructure evolution in constrained thin films is developed. It employs an analytical elastic solution derived for a constrained film with arbitrary eigenstrain distributions. The domain structure evolution during a cubic→tetragonal proper ferroelectric phase transition is studied. It is shown that the model is able to simultaneously predict the effects of substrate constraint and temperature on the volume fractions of domain variants, domain-wall orientations, domain shapes, and their temporal evolution.

30. Z. K. Liu, D. G. Schlom, Q. Li and X. X. Xi, Thermodynamics of the Mg-B system: Implications for the deposition of MgB2 thin films,, Appl. Phys. Lett., Vol.78, 2001, 3678-3680.

DOI: 10.1063/1.1376145

Abstract: We have studied the thermodynamics of the Mg–B system with the calculation of phase diagrams modeling technique using a computerized optimization procedure. Temperature–composition, pressure–composition, and pressure–temperature phase diagrams under different conditions are obtained. The results provide helpful insights into appropriate processing conditions for thin films of the superconducting phase, MgB2, including the identification of the pressure–temperature region for adsorption-controlled growth. Due to the high volatility of Mg, MgB2 is thermodynamically stable only under fairly high-Mg overpressures for likely growth temperatures. This places severe temperature constraints on deposition techniques employing high-vacuum conditions.

29. X. H. Zeng, A. Sukiasyan, X. X. Xi, Y. F. Hu, E. Wertz, Q. Li, W. Tian, H. P. Sun, X. Q. Pan, J. Lettieri, D. G. Schlom, C. O. Brubaker and Z. K. Liu, Superconducting properties of nanocrystalline MgB2 thin films made by an in situ annealing process,, Appl. Phys. Lett., Vol.79, 2001, 1840-1842.

DOI: 10.1063/1.1405431

Abstract: We have studied the structural and superconducting properties of MgB2 thin films made by pulsed-laser deposition followed by in situ annealing. The cross-sectional transmission electron microscopy reveals a nanocrystalline mixture of textured MgO and MgB2 with very small grain sizes. A zero-resistance transition temperature (Tc0) of 34 K and a zero-field critical current density (Jc) of 1.3×106 A/cm2 were obtained. The irreversibility field was ∼8 T at low temperatures, although severe pinning instability was observed. The result is a step towards making the in situ deposition process a viable technique for MgB2 Josephson junction technologies.

28. Z. K. Liu, Y. Zhong, D. G. Schlom, X. X. Xi and Q. Li, Computational thermodynamic modeling of the Mg-B system,, CALPHAD, Vol.25, 2001, 299-303.

DOI: 10.1016/S0364-5916(01)00050-5

2000 (27 - 27)

27. Z. K. Liu and Y. A. Chang, Evaluation of the thermodynamic properties of the Re-Ta and Re- W systems,, J. Alloy. Compd., Vol.299, 2000, 153-162.

DOI: 10.1016/S0925-8388(99)00597-6

1990’s

1999 (26 - 25)

26. Z. K. Liu and Y. A. Chang, Thermodynamic assessment of the Co-Ta system,, CALPHAD, Vol.23, 1999, 339-356.

DOI: 10.1016/S0364-5916(00)00005-5

25. Z. K. Liu and Y. A. Chang, Thermodynamic assessment of the Al-Fe-Si system,, Metall. Mater. Trans. A, Vol.30, 1999, 1081-1095.

DOI: 10.1007/s11661-999-0160-3

1998 (24 - 22)

24. M. Suehiro, Z. K. Liu and J. Agren, A mathematical model for the solute drag effect on recrystallization,, Metall. Mater. Trans. A, Vol.29, 1998, 1029-1034.

DOI: 10.1007/s11661-998-0295-7

23. Z. K. Liu, J. Agren and M. Suehiro, Thermodynamics of interfacial segregation in solute drag,, Mater. Sci. Eng. A, Vol.247, 1998, 222-228.

DOI: 10.1016/S0921-5093(97)00767-3

22. Ghosh and Z. K. Liu, Modeling the atomic transport kinetics in high-lead solders,, J. Electron. Mater., Vol.27, 1998, 1362-1366.

DOI: 10.1007/s11664-998-0098-z

1997 (21 - 19)

21. Z. K. Liu, The transformation phenomenon in Fe-Mo-C alloys: A solute drag approach,, Metall. Mater. Trans. A, Vol.28, 1997, 1625-1631.

DOI: 10.1007/s11661-997-0254-8

20. Z. K. Liu and M. Schalin, Towards virtual heat treatment of alloys,, Materials Science and Technology, Vol.13, 1997, 740-748.

19. Z. K. Liu and Y. A. Chang, On the applicability of the Ivantsov growth equation,, J. Appl. Phys., Vol.82, 1997, 4838-4841.

DOI: 10.1063/1.366344

Abstract: The steady state growth equation for a paraboloid of revolution and a parabolic cylinder, taking the interfacial energy into account, is revisited. Although the consideration of the interfacial energy was necessary, the growth equation was much more complicated than the original equation with a zero interfacial energy, since both the thermodynamics and kinetics of the growth are considered in one equation. In the present work, we take advantage of the development in computational thermodynamics and consider the thermodynamics and kinetics of the process in separate equations, but solve them simultaneously. A consistent framework to describe the phenomena and compare it with previous treatment of the interfacial energy will be presented.

1996 (18 - 14)

18. Z. K. Liu, D. Pile, J. O. Anderson and A. Brorson, Solidification and microstructure of a high chromium nickel stainless-steel,, Lamiera (Italy), Vol.33, 1996, 220-223.

17. M. Suehiro, Z. K. Liu and J. Agren, A mathematical model for the solute drag effect on recrystallization,, Mater. Sci. Forum, Vol.204, 1996, 337-342.

DOI: 10.4028/www.scientific.net/MSF.204-206.337

16. Z. K. Liu, Theoretic calculation of ferrite growth in supersaturated austenite in Fe-C alloy,, Acta Mater., Vol.44, 1996, 3855-3867.

DOI: 10.1016/1359-6454(96)00031-6

15. Z. K. Liu, J. Agren and M. Hillert, Application of the Le Chatelier principle on gas reactions,, Fluid Phase Equilib., Vol.121, 1996, 167-177.

DOI: 10.1016/0378-3812(96)02994-9

14. M. Suehiro, Z. K. Liu and J. Agren, Effect of niobium on massive transformation in ultra low carbon steels: A solute drag treatment,, Acta Mater., Vol.44, 1996, 4241-4251.

DOI: 10.1016/S1359-6454(96)00036-5

1995 (13 - 12)

13. Z. K. Liu, W. J. Zhang and B. Sundman, Thermodynamic Assessment of the Co-Fe-Gd Systems,, J. Alloy. Compd., Vol.226, 1995, 33-45.

DOI: 10.1016/0925-8388(95)01578-7

12. Z. K. Liu and J. Agren, Thermodynamics of constrained and unconstrained equilibrium systems and their phase rules,, J. Phase Equilib., Vol.16, 1995, 30-35.

DOI: 10.1007/BF02646246

1994 (11 - 11)

11. Z. K. Liu, J. O. Andersson and A. Brorson, Solidification and Microstructure of a High-Alloy Stainless- Steel,, Metall. Mater. Trans. A, Vol.25, 1994, 1550-1553.

DOI: 10.1007/BF02665488

1993 (10 - 10)

10. B. Hallstedt, Z. K. Liu and J. Agren, Reactions in Al2o3-Mg Metal-Matrix Composites During Prolonged Heat-Treatment At 400-Degrees-C, 550-Degrees-C and 600-Degrees- C,, Mater. Sci. Eng. A, Vol.169, 1993, 149-157.

DOI: 10.1016/0921-5093(93)90609-I

1992 (9 - 9)

9. Z. K. Liu, Morphological Stability of Growing Particles and Maximum Growth-Rate Principle,, J. Appl. Phys., Vol.71, 1992, 4809-4813.

DOI: 10.1063/1.350622

Abstract: The maximum growth rate (MGR) principle is discussed in connection with the morphological stability of growing particles. It is suggested that the MGR principle may be applicable to the growth of a platelike particle when there is no sidebranching. The suggestion is based on a stability analysis indicating that MGR principle would hold at least approximately unless the supersaturation is too large. For large supercooling, the stability analysis breaks down, but the MGR principle still presents reasonable values.

1991 (8 - 5)

8. Z. K. Liu and J. Agren, Two-Phase Coherent Equilibrium in Multicomponent Alloys,, J. Phase Equilib., Vol.12, 1991, 266-274. Erratum Vol. 13, 1992, 4

DOI: 10.1007/BF02645367

7. Z. K. Liu, J. Agren and A. Melander, Uniaxial Tension and Microstructure of a Short Alumina Fiber- Reinforced Al-2mg Alloy,, Mater. Sci. Eng. A, Vol.135, 1991, 125-127.

DOI: 10.1016/0921-5093(91)90548-2

6. Z. K. Liu and J. Agren, Morphology of Cementite Decomposition in an Fe-Cr-C Alloy,, Metall. Trans. A, Vol.22, 1991, 1753-1759.

DOI: 10.1007/BF02646499

5. Z. K. Liu, L. Hoglund, B. Jonsson and J. Agren, An Experimental and Theoretical-Study of Cementite Dissolution in an Fe-Cr-C Alloy,, Metall. Trans. A, Vol.22, 1991, 1745-1752.

DOI: 10.1007/BF02646498

1990 (4 - 3)

4. Z. K. Liu and J. Agren, On Two-Phase Coherent Equilibrium in Binary-Alloys,, Acta Metall. Mater., Vol.38, 1990, 561-572.

DOI: 10.1016/0956-7151(90)90210-8

3. B. Hallstedt, Z. K. Liu and J. Agren, Fiber-Matrix Interactions During Fabrication of Al2o3-Mg Metal Matrix Composites,, Mater. Sci. Eng. A, Vol.129, 1990, 135-145.

DOI: 10.1016/0921-5093(90)90352-4

1980’s

1989 (2 - 2)

2. Z. K. Liu and J. Agren, On the Transition From Local Equilibrium to Paraequilibrium During the Growth of Ferrite in Fe-Mn-C Austenite,, Acta Metall., Vol.37, 1989, 3157-3163.

DOI: 10.1016/0001-6160(89)90187-9

1988 (1 - 1)

1. W. Cui and Z. K. Liu, Bainite Transformation from Hot Deformed Austenite in HSLA Steels,, Materials Science Progress (Chinese), Vol.2 (3), 1988, 70-74.

URL: CN/article/downloadArticleFile.do?attachType=PDF&id=16882

CONFERENCE PROCEEDINGS AND REPORTS

59. Bi-Cheng Zhou, Shun-Li Shang, Yi Wang, and Zi-Kui Liu, “First-principles Study of Diffusion Coefficients of Alloy Elements in Dilute Mg Alloys”, Alok Singh, Kiran Solanki, Michele V. Manuel, and Neale R. Neelameggham, Eds., Magnesium Technology 2016, Nashville, Tennessee, TMS (The Minerals, Metals & Materials Society), 184 Thorn Hill Road, Warrendale, PA, 2016, pp. 97-101

58. Mark A. Tschopp, Kristopher A. Darling, Brian K. VanLeeuwen, Mark A. Atwater, and Zi-Kui Liu, “Enhancing the High Temperature Capability of Nanocrystalline Alloys: Utilizing Thermodynamic Stability Maps to Mitigate Grain Growth Through Solute Selection”, Army Research Lab Report ARL-TR-6743 (2013)

57. Zi-Kui Liu, Advancing the Materials Genome, Proceedings Book of The 3rd International Symposium on Steel Science (ISSS-2012) “Nanoscale inhomogeneity in steels – Fundamentals and effects on microstructures and properties -“, page 1-10, Edited by T. Furuhara, H. Numakura and K. Ushioda, 2012, The Iron and Steel Institute of Japan, Tokyo, Japan2012-Liu-ZK-MGI-Japan

56. L.G. Hector, Jr., Y. Qi, S. Shi, S. Shang, Y. Wang, and Z. K. Liu, “Lattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory”, General Motors Corporation Research and Development Report, R & D – 13,402, Published May 30, 2012.

55. C. L. Zacherl, S. L. Shang, D. E. Kim, Y. Wang, and Z. K. Liu, “Effects of alloying elements on elastic, stacking fault, and diffusion properties of fcc Ni from first-principles: Implications for tailoring the creep rate of Ni-base superalloys, R. C. Reed, et al., Eds., pp. 455-461, Superalloys 2012, TMS, 2012. 2012-chelsey-superalloy2012

54. C. L. Zacherl and Z. K. Liu, First-Principles Calculations and Thermodynamic Modeling of the Re-Ti System with Extension to the Ni-Re-Ti System, Penn State College of Engineering Research Symposium, April, 2011

53. L. G. Hector, Jr., S. Ganeshan, and Zi-Kui Liu, Impurity Diffusion in Dilute Magnesium-X (X=Al,Zn,Sn,Ca) Alloys from First Principles Density Functional Theory, General Motors Corporation Research and Development Report, R & D – 12,507, published October 25, 2010.

52. L. G. Hector, Jr., S. Ganeshan, and Zi-Kui Liu, “First-principles study of self-diffusion in hcp magnesium and zinc.”, General Motors Corporation Research and Development Report, R & D – 12,255, published May 20, 2010.

51. S. Shang, Y. Wang and Z. K. Liu, “ESPEI: Extensible, Self-optimizing Phase Equilibrium Infrastructure for Magnesium Alloys,” S. R. Agnew, N. R. Neelameggham, E. A. Nyberg, W. H. Sillekens, Eds., Magnesium Technology 2010, Seattle, WA, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2010, pp. 617-622.

50. B. Hallstedt and Z. K. Liu, “Software for thermodynamic and kinetic calculation and modelling Foreword,” CALPHAD, Vol.33, 2009, 265-265.

49. Z. K. Liu, “The EMPMD: A Positive Force in TMS Programming”, JOM, Vol. 61, 2009, No. 6, 10

48. Z. K. Liu, “Thermodynamic calculations and phase diagrams for magnesium and its alloys: Part II”, JOM, Vol. 61, 2009, No. 5, 67

47. L.G. Hector, Jr., S.-L Shang, Y. Wang, H. Zhang. Z.-K. Liu, “First Principles Study of Elastic and Phonon Anomalies in the Heavy Fermion Compound Cerium-Magnesium”, General Motors Corp., R&D – 11,591, January 26, 2009

46. J.F. Ihlefeld,W. Tian, Z.K. Liu, W.A. Doolittle, M. Bernhagen, P. Reiche, R. Uecker, R. Ramesh, and D.G. Schlom, “Adsorption-Controlled Growth of BiFeO3 by MBE and Integration with Wide Band Gap Semiconductors”, 17th IEEE International Symposium on the Applications of Ferroelectrics, Santa Fe, New Mexico, Volume 2, 23-28 Feb. 2008 Page(s):1 – 2

45. S. Lee, G. A. Rossetti, Z. K. Liu and C. A. Randall, “Phenomenological Analysis for Intrinsic Properties of Nonstoichiometric BaTiO3,” 17th IEEE International Symposium on the Applications of Ferroelectrics, Santa Fe, New Mexico, Volume 2, 2008, 275-277.

44. J. Valdes, D. Kim, S. L. Shang, X. Liu, P. King and Z.-K. Liu, “Investigation of The Partition Coefficients in The Ni-Fe-Nb Alloys: A Thermodynamic and Experimental Approach,” R. C. Reed, et al., Eds., Superalloy 2008, TMS, 2008, pp. 333-337.

43. S. Ganeshan, H. Zhang, S. Shang, Y. Wang, Z. K. Liu, “Elastic Constants of Magnesium Compounds from First-Principles Calculations,” Magnesium Technology 2008, New Orleans, LA, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2008, pp. 91-93

42. L.G. Hector, Jr., Y. Wang, H. Zhang. S.-L Shang, Z.-K. Liu, “MgCe Energetics and Magnetism with Strong Correlation: A Density Functional Study”, General Motors Corp., R&D – 11,102, January 22, 2008

41. L.G. Hector, Jr., Y. Wang, H. Zhang. S.-L Shang, L.-Q. Chen, Z.-K. Liu, “The Enigmatic Phase Transition in Cerium Revealed with First Principles”, General Motors Corp., R&D – 10,903, August 9, 2007

40. Z. K. Liu, “Thermodynamics and its Applications through First-principles Calculations and CALPHAD Modeling,” SAE Congress 2007, Detroit, MI, SAE, 2007, pp. 2007-01-1024.

39. H. Zhang, J. Saal, A. Saengdeejing, Y. Wang, L.-Q. Chen and Z. K. Liu, “Enthalpies of Formation of Magnesium Compounds from First-Principles Calculations,” Magnesium Technology 2007, Orlando, FL, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2007, pp. 345-350

38. Z. K. Liu and D. L. McDowell, “Center for Computational Materials Design (CCMD) and Its Education Vision,” Proceedings Education and Professional Development, Materials Science & Technology 2006,, Cincinnati, Ohio, 2006, pp. 111-118.

37. R. Arroyave, M. Ohno, R. Schmid-Fetzer and Z. K. Liu, “Finite-Temperature Thermodynamic Properties of Intermetallics in the Mg-Ca-Sn System via First-Principles Methods,” A. Luo, Ed., Magnesium Technology 2006, San Francisco, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2006, pp. 175-180.

36. Y. Zhong, A. Luo, J. F. Nie, J. O. Sofo and Z. K. Liu, “New Phases in Mg-Al-Ca System,” N. R. Neelameggham, H. I. Kaplan, B. R. Powell, Eds., Magnesium Technology 2005, San Francisco, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2005, pp. 185-190.

35. S. M. Koss, Z. K. Liu, P. Oppenheimer and D. A. Koss, “On the Degradation of Hydrothermally Sealed Anodic Coatings on Aluminum Alloys for Space Applications,” NASA Contamination and Coatings Workshop, Applied Physics Laboratory, Johns Hopkins University, on CD, 2005

34. R. Arroyave and Z. K. Liu, “Thermodynamics of Mg-Zn-Zr: Implication on The Effect of Zr on Grain Refining of Mg-Zn Alloys,” N. R. Neelameggham, H. I. Kaplan, B. R. Powell, Eds., Magnesium Technology 2005, San Francisco, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2005, pp. 203-208.

33. S. Prins, R. Arroyave, C. Jiang and Z. K. Liu, “B2 phases and their defect structures: Part I. Ab initio enthalpy of formation and enthalpy of mixing in the Al-Ni-Pt-Ru system,” Integrative and Interdisciplinary Aspects of Intermetallics, MRS Proceedings, Vol.842, 2005, 523-528.

32. R. Arroyave, S. Prins and Z. K. Liu, “B2 phases and their defect structures: Part II. Ab initio vibrational and electronic free energy in the Al-Ni-Pt-Ru system,” Integrative and Interdisciplinary Aspects of Intermetallics, MRS Proceedings, Vol.842, 2005, 529-534.

31. J. M. Redwing, A. Pogrebnyakov, S. Raghavan, J. E. Jones, X. X. Xi, S. Y. Xu, Q. Li, Z. K. Liu, V. Vaithyanathan and D. G. Schlom, “Epitaxial growth of magnesium diboride thin films by hybrid physical-chemical vapor deposition,” Frontiers in Superconducting Materials-New Materials and Applications, Vol.3, 2004, 153-155.

30. S. H. Zhou, Y. Wang, J. Z. Zhu, T. Wang, L. Q. Chen, R. A. MacKay and Z. K. Liu, “Computational Tools for Designing Ni-Base Superalloys,” K. A. Green, et al., Eds., Superalloy 2004, TMS, 2004, pp. 969-975.

29. Y. Zhong, A. A. Luo, J. O. Sofo and Z. K. Liu, “Laves Phases in Mg-Al-Ca Alloys,” A. A. Luo, Ed., Magnesium Technology 2004, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2004, pp. 317-323.

28. P. E. A. Turchi, L. Kaufman, Z. K. Liu and S. Zhou, “Thermodynamics and Kinectics of Phase Transforamtions in Plutonium Alloys – Part I,” LLNL Technical Report UCRL-TR-206658, September, 2004.

27. D. J. Seol, S. Y. Hu, Z. K. Liu, S. G. Kim, W. T. Kim, K. H. Oh and L. Q. Chen, “Phase Field Modeling of Surface Instabilities Induced by Stresses,” MRS Fall Meeting Symposium, Thin Films-Stresses and Mechanical Properties X, Vol.795, 2004, 35-40.

26. C. Brubaker and Z. K. Liu, “Diffusion Couple Study of the Mg-Al System,” A. A. Luo, Ed., Magnesium Technology 2004, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2004, pp. 229-234.

25. P. E. A. Turchi, P. G. Allen, L. Kaufman, S. Zhou and Z. K. Liu, “Thermodynamics of Pu-Based Alloys,” Conference on Plutonium and Actinides, Albuquerque, New Mexico (USA), AIP Conf. Proc, 2003, pp. 212.

24. P. E. A. Turchi, L. Kaufman and Z. K. Liu, “Modeling of Stability and Aging of Candidate Ni-Cr-Mo Based Alloys for the Yucca Mountain Project,” LLNL Technical Report UCRL-MI-153055, May, 2003.

23. H.-N. Su, P. Nash and Z. K. Liu, “Enthalpies of Formation in the Al-Ni-Fe System by Direct Reaction Synthesis Calorimetry,” 203rd Meeting of the Electrochemical Society, Paris, France, 2003

22. Z. K. Liu, L. Q. Chen and M. Asta, “JOM-e: The symposium on computational methods in materials education,” Jom-Journal of the Minerals Metals & Materials Society, Vol.55 (12), 2003, 13-13.

21. K. Ozturk, Z. K. Liu and A. A. Luo, “Phase identification and microanalysis in the Mg-Al-Ca alloy system,” Magnesium Technology 2003, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA 15086-7528, USA, 2003, pp. 195-200.

20. Z. K. Liu, L.-Q. Chen, K. E. Spear and C. Pollard, An Integrated Education Program on Computational Thermodynamics, Kinetics, and Materials Design, 2003.

19. L. Q. Chen, S. Y. Hu, V. Vaithyanathan, C. Jiang, J. W. Wang, Z. K. Liu, C. Wolverton, J. L. Murray, H. Weiland and S. Muller, “Computer modeling of phase transformations in Al-alloys,” Materials Solutions Conference 2003, Pittsburgh, PA, USA, 13-15 Oct. 2003, ASM International, Member/Customer Service Center, Materials Park, OH 44073-0002, USA, 2003, pp. 133-136.

18. S. H. Zhou, L. Q. Chen, R. A. MacKay and Z. K. Liu, “Evaluation of the Thermodynamic Properties and Phase Equilibria of the Ordered gamma prime and Disordered gamma Phases in the Ni-Al-Ta System,” MRS2002:Symposium: Solid-State Chemistry of Inorganic Materials IV, Boston, MA, 2002, pp. DD11.25.1-8.

17. Y. Zhong, K. Ozturk, Z. K. Liu and A. A. Luo, “Computational thermodynamics and experimental investigation of the Mg-Al-Ca-Sr alloys,” H. I. Kaplan, Ed., Magnesium Technology 2002, Seattle, WA, USA, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA 15086-7528, USA, 2002, pp. 69-73.

16. J.-T. Wang, D. W. Zhang and Z. K. Liu, “Nonequilibrium Nondissipative Thermodynamics and its Application to Modern Inorganic Synthesis,” S. H. Feng, J. S. Chen, Eds., Frontiers of Solid State Chemistry, Proceedings of the International Symposium on Solid State Chemistry in China, China, 2002, pp. 541-548.

15. P. E. A. Turchi, L. Kaufman and Z. K. Liu, “Stability and aging of candidate alloys for the Yucca Mountain Project: CALPHAD results,” Scientific Basis for Nuclear Waste Management XXVI (USA), Materials Research Society, 506 Keystone Drive, Warrendale, PA 15086, USA, 2002, pp. 729-734.

14. Z. K. Liu, “Understanding magnesium alloys through computational thermodynamics,” P. E. A. Turchi, A. Gonis, R. D. Shull, Eds., Hume-Rothery Award Symposium: CALPHAD and Alloy Thermodynamics, Seattle, WA, USA, Minerals, Metals and Materials Society/AIME, 420 Commonwealth Dr., P.O. Box 430, Warrendale, PA 15086, USA, 2002, pp. 205-214.

13. N. S. Jacobson, Z. K. Liu, L. Kaufman and F. Zhang, “Calculation of Phase Equilibria in the Y2O3-Yb2O3-ZrO2 System,” S. C. Singhal, Ed., High Temperature Materials, Proceedings for the Symposium in Honor of the 65th Birthday of Wayne Worrell, Electrochemical Society Proceeding, 2002, pp. 1-8.

12. K. Ozturk, Y. Zhong, Z. K. Liu and A. A. Luo, “Computational thermodynamics and experimental investigation of Mg-Al-Ca alloys,” J. N. Hryn, Ed., Magnesium Technology 2001, New Orleans, LA, USA, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA 15086-7528, USA, 2001, pp. 113-117.

11. M. Marshall, Z. K. Liu and R. Christini, “A computational thermodynamic analysis of atmospheric magnesium production,” J. N. Hryn, Ed., Magnesium Technology 2001, New Orleans, LA, USA, TMS, Warrendale, PA 15086-7528, USA, 2001, pp. 17-20.

10. Y. L. Li, S. Y. Hu, Z. K. Liu and L.-Q. Chen, “Phase-field simulation of domain structure evolution in ferroelectric thin films,” Proceeding of MRS, 2001, pp. Y4.2.1-Y4.2.10.

9. Z. K. Liu, “Design magnesium alloys: how computational thermodynamics can help,” H. I. Kaplan, J. N. Hryn, B. B. Clow, Eds., Magnesium Technology 2000, Nashville, TN, USA, TMS, PA, USA, 2000, pp. 191-198.

8. R.-M. Yttergren, Z. K. Liu and D. Rowcliffe, “Microstructure and Interface Characteristics of Alumina-Zirconia Composites,” 20th Annual Conference on Composites, Advanced Ceramics, Materials, and Structures-B, pp. 125-130., Ceramic Engineering and Science Proceedings, Issue 4, 1996, pp. 125-130.

7. Y. A. Chang, S. L. Chen, Y. Zuo, F. Zhang, S. L. Daniel, C. H. Moon, H. Liang, F. Y. Xie, W. Huang and Z. K. Liu, “Phase diagram calculation: a critical tool for alloy and processing design,” The International Conference on Modelling and Simulation in Metallurgical Engineering and Materials Science, Beijing, 1996, pp. 185-190.

6. Z. K. Liu, “On solute drag models,” W. C. Johnson, J. M. Howe, D. E. Laughlin, W. A. Soffa, Eds., PTM ’94, Solid-to-Solid Phase Transformations, Farmington, PA, USA, Minerals, Metals and Materials Society/AIME, 1994, pp. 219-224.

5. Z. K. Liu, “Some aspects on theoretical calculation of TTT diagram,” W. C. Johnson, J. M. Howe, D. E. Laughlin, W. A. Soffa, Eds., PTM ’94, Solid-to-Solid Phase Transformations, Farmington, PA, USA, Minerals, Metals and Materials Society/AIME, 1994, pp. 39-44.

4. Z. K. Liu, “Preliminary Version of a Computer Program Package for General Users of the Transmission Electron Microscopy,” G. Karlsson, Ed., 45th annual meeting of the Scandinavian Society for Electron Microscopy, Lund, Sweden, BTJ-tryck AB, Lund, Sweden, 1993, pp. 45.

3. Z. K. Liu and J. Agren, “Theoretical Calculations of the Transformation of Austenite into Ferrite,” ICOMAT-92, Monterey, CA, USA, Monterey Institute for Advanced Studies, 1992, pp. 317-322.

2. Z. K. Liu, “Ferrite Growth in Supersaturated Austenite, Part II: Application to the Fe-C System,” Trita-Mac 486, Royal Institute of Technology, Stockholm, Sweden, 1992.

1. Z. K. Liu, “Ferrite Growth in Supersaturated Austenite, Part I: The Model,” Trita-Mac 485, Royal Institute of Technology, Stockholm, Sweden, 1992.

PATENTS

2. U.S. Patent 6,797,341: Method for Producing Boride Thin Films, Xianghui Zeng, Alexej Pogrebnyakov, Xiaoxing Xi, Joan Redwing, Zi-Kui Liu, Darrell Schlom.

1. U.S. Patent 7,090,889: Boride Thin Films on Silicon, Zi-Kui Liu, Zhi-Jie Liu and Xiaoxing Xi.

BOOK CHAPTERS

7. B.C. Zhou, W.Y. Wang, Z.K. Liu, and R. Arroyave, in Integr. Comput. Mater. Eng. Met. Concepts Case Stud., edited by M.F. Horstemeyer (John Wiley & Sons, 2018), p. 237.

6. C.Z. Hargather, S.L. Shang, and Z.K. Liu, in Integr. Comput. Mater. Eng. Met. Concepts Case Stud., edited by M.F. Horstemeyer (John Wiley & Sons, 2018), p. 413.

5. C. Marker, A. Ross, and Z.-K. Liu, in Comput. Mater. Syst. Des., edited by D.W. Shin and J.E. Saal (Springer International Publishing, Cham, 2018), pp. 27–45.

4. Bi-Cheng Zhou and Zi-Kui Liu: “Modeling of Thermodynamic and Diffusion Properties in Ionic Materials”, Diffusion Foundations Vol. 8 (2016), pp 1-30

3. Alexander V. Evteev, Elena V. Levchenko, Irina V. Belova, Rafal Kozubski, Zi-Kui Liu, Graeme E. Murch: “Theoretical Study of the Heat of Transport in a Liquid Ni50Al50 Alloy: Green-Kubo Approach”, Diffusion Foundations Vol. 2 (2014), pp 159-189

2. S. L. Shang and Z. K. Liu, Thermodynamic properties of magnesium alloys, In: Fundamentals of magnesium alloy metallurgy, edited by M. O. Pekguleryuz, K. Kainer, and A. Kaya, Cambridge: Woodhead Publishing, 2013, Chapter 3, pages 85-124. ISBN 978-0-85709-088-1 (Print) 978-0-85709-729-3 (Online)

1. Z. K. Liu and L. Q. Chen, Integration of First-Principles Calculations, Calphad Modeling, and Phase-Field Simulations, in Applied Computational Materials Modeling: Theory, Simulation and Experiment, G. Bozzolo, R.D. Noebe, P.B Abel (Eds.). Springer, 2007.

WEBCASTS

2. Z. K. Liu, Integrating Forward Simulation and Inverse Design of Materials, Materials Technology @ TMS, Webcast, 2007 (Online Access at tms.org web site)

1. Z. K. Liu, An integrated framework for multi-scale materials simulation and design / Interactive Thermodynamic Module, Materials Technology @ TMS, 2007, (Online Access at tms.org web site)

THESES

PHD THESIS

33. Adam M. Krajewski, Efficient Materials Informatics between Rockets and Electrons, August 2024

URL: catalog/21135amk7137 | arXiv: abs/2407.04648

32. Hui Sun, Computational materials design by thermodynamic modeling, May 2024.

URL: catalog/23567suh960

31. Jorge F. Paz Soldan Palma, Thermodynamic modeling of alkaline and rare earth metal antimonides for applications in power generation, December 2021.

URL: catalog/24002jfp21

30. Brandon Bocklund : Computational design of additively manufactured functionally graded materials by thermodynamic modeling with uncertainty quantification. September 2021.

URL: catalog/21192bjb54

29. Hongyeun Kim : Thermodynamic modeling and mechanical properties modeling of Long Periodic Stacking Ordered (LPSO) phases. August 2019.

URL: catalog/16774huk171

28. Austin Ross: A Thermodynamics Based Guide to Adding Hf to A Ni-Superalloy to Improve Oxidation Resistance. July 2017.

URL: catalog/14808ajr335

27. Pinwen Guan: Study of phase equilibria and defect chemistry of the Cu-Zn-Sn-S system from first-principles and computational thermodynamics towards photovoltaic applications, December 2017

URL: catalog/15028pxg928

26. Cassie Marker, Development of a knowledge base of Ti-alloys from first-principles and thermodynamic modeling

URL: catalog/14198cnk118

25. Yongjie Hu: Design of advanced W-based and Fe-based alloys via computational study of crystalline defects. June 2016.

URL: catalog/cn69m4128

24. Richard Otis: Software architecture for CALPHAD modeling of phase stability and transformations in alloy additive manufacturing processes. June 2016.

URL: catalog/s1784k73d

23. Bi-Cheng Zhou: A computational study of the effects of alloying elements on the thermodynamic and diffusion properties of Mg alloys. December 2015.

URL: paper/27522/

22. Liu, Xuan: Design of Ni-base superalloys and MCrAlY coatings from first-principles and computational thermodynamics. March 2015.

URL: catalog/24917

21. Wang, Yi: A first-principles study of stacking faults and long periodic stacking order structures in mg and mg alloys. October 2013.

URL: paper/19843/

20. Chelsey Zacherl: A computational investigation of the effect of alloying elements on the thermodynamic and diffusion properties of fcc Ni alloys, with application to the creep rate of dilute Ni-X alloys. June, 2012

URL: paper/15158/

19. Zhi-Gang Mei: First-principles Thermodynamics of Phase Transition: from Metal to Oxide, December 2011

URL: paper/12662/

18. DongEung Kim: Thermodynamic Modeling and Prediction of Elastic and Thermal Expansion Properties of Ni-base superalloys: Application to Ni-Al-Pt-Cr-Hf system with gamma and gamma prime phases, August 2011

URL: paper/12437/

17. SungHoon Lee: A study of ionic materials for the energy applications through first-principles calculations and CALPHAD modeling, June 2011

16. Arkapol Saengdeejing: A Computational Study of Superconducting Materials: A Case Study in Carbon-Doped MgB2, June 2011

15. Guang Sheng: Phase-field simulation of phase transitions, domain stabilities and structures in ferroelectric thin films, March 2011

14. Swetha Ganeshan: A first-principles study of elastic and diffusion properties of Mg based alloys, October 2010

13. James Saal: Thermodynamic Modeling of Phase Transformations: Cobalt Oxides, September 2010

12. Hui Zhang: Thermodynamic Properties of Mg Based Alloys by CALPHAD Approach Couple with First-Principles: Application of Mg-Al-Ca-Ce-Si System, August 2010

11. Weiming Feng: Phase-Field Models of Microstructure Evolution and New Numerical Strategies, 2009

10. Manjeera Mantina, A First-Principles Methodology for Diffusion Coefficients in Metals and Dilute Alloys, 2008

9. Jingxian Zhang, Phase-field simulations of microstructures involving long-range elastic, magnetostatic and electrostatic interactions, 2007

8. Dongwon Shin, Thermodynamic properties of solid solutions from special quasirandom structures and CALPHAD modeling: Application to Al-Cu-Mg-Si and Hf-Si-O, 2006

7. Soon Il Lee, Defect-phase equilibrium and ferroelectric phase transition behavior in non-stoichiometric BaTiO3 under various equilibrium conditions, 2006

6. Tao Wang, An integrated approach for microstructure simulation: application to Ni-Al-Mo alloys, 2006

5. Shengjun Zhang, Thermodynamic Investigation of the Effect of Alkali Metal Impurities on the Processing of Al and Mg Alloys, 2006.

4. Yu Zhong, Investigation in Mg-Al-Ca-Sr-Zn System by computational thermodynamics approach coupled with first-principles energetics and experiments, 2005.

3. William J. Golumbfskie, Modeling of the A1-rich region of the A1-Co-Ni-Y system via computational and experimental methods for the development of high temperature A1-based alloys, 2005

2. Chao Jiang, Theoretical studies of aluminum and aluminide alloys using calphad and first-principles approach, 2004

1. Koray Ozturk, Investigation in Mg-Al-Ca-Sr system by computational thermodynamics approach coupled with first-principles engergetics and experiments, 2003

MS THESIS

9. Ross, Austin: Solubility of Oxygen and Hydrogen and Diffusivity of Oxygen in the fcc Phase of the Al-fe-ni-h-o System with Application to the Formation of a Protective α-al2o3 Scale at High Temperatures. July 2015.

8. Wang, Yi: Structure evolution, diffusivity and viscosity of binary al-based and ni-based metal melts: ab initio molecular dynamics study. October 2012.

7. Zhang, Lei: Thermodynamic investigation of transition metal oxides via CALPHAD and first-principles methods. June 2013

6. Yan (Annabelle) Ling, First-principles calculations and thermodynamic modeling of the Hf-Re binary system with extension to the Hf-Ni-Re ternary system, 2011

5. Bradley Hasek, Thermodynamic modeling and first-principles calculations of the Cr-Hf-Y ternary system, 2010

4. James E. Saal, Thermodynamic modeling of the reactive sintering of Nd:YAG, 2007

3. Mei Yang, Thermodynamic modeling of La1-xSrxCoO3, 2006

2. William J. Golumbfskie, Fracture toughness of spray formed Al-Y-Ni-Co alloys, 2002.

1. Carl Owen Brubaker, Computational and experimental investigations of phase equilibria in magnesium alloy systems, 2002

BS THESIS

16. Frank P. McGrogan, Thermodynamic modeling of LixMn2O4 spinel for Li-ion battery cathode applications, 2013

15. Yan (Annabelle) Ling, First-principles calculations and thermodynamic modeling of the Hf-Re binary system with extension to the Hf-Ni-Re ternary system, 2011

14. Abdelaziz M. Elmadani, Effect of Lead Oxide Vapor on the Strength of Alumina, 2010

13. Bradley Hasek, Thermodynamic modeling and first-principles calculations of the Cr-Hf-Y ternary system, 2010

12. Laura Jean Lucca, An Experimental Investigation of the Mg-Al Binary System, 2010

11. Justin T. Savrock, Computational Modeling of the Ce-Sn Binary System Using Thermo-Calc, 2010

10. Chad M. L. Althouse, CALPHAD modeling of BaTi2O5, BaTi5O11, and Ba1.054 Ti0.946O2.946 in the BaO-TiO2 system, 2007

9. Tuan Tran, Computational modeling of the Sr-Si binary system by using thermo-calc, 2006

8. Matt Benzio, Phase stability in the Al-Mg binary system, 2004

7. Justin Hyska, Computational modeling of the B-Ba, B-Ca, and B-Sr systems using thermo-calc, 2004

6. Joseph Harvey, The verification of Dictra modeled liquation in Al-3Cu, 2003

5. Jason Arndt, Computational modeling of the K-Na and F-Na binary systems using thermo-calc, 2002

4. Roger Ice, Computational modeling of the Na-F and K-F binary systems using thermo-calc, 2002

3. Briama Cooper, Computer simulation of liquation in Al-Cu, 2001

2. Melissa Marshall, A computational thermodynamic analysis of atmospheric magnesium production, Honor, 2000

1. Ricki Stevenson, Grain Size and its Effect on the Formation of Continuous Versus Discontinuous Precipitation, 2000

How to Contribute?

To contribute to the list of publications, please follow the instructions below:

1. Update the corresponding YAML file(s) in the ‘publications’ directory with your contributions at PRL/PublicationsList’s repository.

Note: The easiest and recommended method for editing file(s) is to do it directly from your browser using GitHub’s web-based editor. To do so, simply press the period key (.) on your keyboard when inside the PublicationList repo OR manually change the URL in the address bar from github.com/PhasesResearchLab to github.dev/PhasesResearchLab. Once in the web-based editor, navigate to the YAML files using the ‘Explorer’ tab on the left sidebar menu. To commit your changes, use the ‘Source Control’ tab, write a short commit message, and click ‘Commit & Push’.

Note: When editing the YAML file(s), please be attentive to each entry’s structure and order. Entries have specific fields that need to be filled accordingly or left ‘null’ if non-applicable (see examples below).

  • Articles | In-Press | Pre-Prints

      - authors: 'Zi-Kui Liu, Nigel L. E. Hew, and Shun-Li Shang'
    title: 'Zentropy theory for accurate prediction of free energy, volume, and thermal
        expansion without fitting parameters'
    metadata: 'Microstructures 4 (2024) 2024009.'
    DOI: https://dx.doi.org/10.20517/microstructures.2023.56
    arXiv: https://arxiv.org/abs/2310.06527
    URL: null

  • Book Chapters | Patents | Webcasts | Proceedings and Reports

      - metadata: 'Zi-Kui Liu, Advancing the Materials Genome, Proceedings Book of The 3rd 
      International Symposium on Steel Science (ISSS-2012) “Nanoscale inhomogeneity in 
      steels – Fundamentals and effects on microstructures and properties -“, page 1-10, 
      Edited by T. Furuhara, H. Numakura and K. Ushioda, 2012, The Iron and Steel 
      Institute of Japan, Tokyo, Japan2012-Liu-ZK-MGI-Japan'
    URL: 'http://www.phases.psu.edu/wp-content/uploads/2012-Liu-ZK-MGI-Japan.pdf'

Note: Beware that article’s old entries will exhibit an ID field, which is currently deprecated and can be omitted.

Note: Entries are numbered sequentially in the reverse order they appeared in the document. For articles, to add a year separation between entries, add a ‘bumpyear’ entry between articles of different years.

  • Articles

      - bumpyear: true

2. After updating the YAML file(s), commit the changes to the main branch, and you’re good to go! The list will soon be automatically updated at PRL Publications List’s website.