Yi Wang

发表

Phase-Field Based Multiscale Modeling of Heterogeneous Solid Electrolytes: Applications to Nanoporous Li3PS4.

Y. Ji, Long-qing Chen, Jiamian Hu, 2017, ACS applied materials & interfaces.

First-principles calculations of phonon and thermodynamic properties in the boron-alkaline earth metal binary systems : B-Ca, B-Sr, and B-Ba

Zi-kui Liu, S. Shang, Yi Wang, 2007 .

Thermodynamic fluctuations between magnetic states from first-principles phonon calculations: The case of bcc Fe

Zi-kui Liu, S. Shang, Yi Wang, 2010 .

First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al

Zi-kui Liu, S. Shang, Yi Wang, 2010 .

Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study

Zi-kui Liu, S. Shang, Yi Wang, 2016 .

Enthalpies of formation of magnesium compounds from first-principles calculations

Zi-kui Liu, J. Saal, Long-Qing Chen, 2007 .

Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys

Zi-kui Liu, Long-Qing Chen, R. Otis, 2018 .

Lattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory

S. Shi, Zi-kui Liu, L. Hector, 2012 .

Ab initio lattice stability in comparison with CALPHAD lattice stability

Yi Wang, Stefano Curtarolo, Gerbrand Ceder, 2004 .

Flexoelectricity and Ferroelectric Domain Wall Structures: Phase-Field Modeling and DFT Calculations

V. Gopalan, Long-qing Chen, Yi Wang, 2014 .

Cold shear modulus and Grüneisen parameter at all densities

Yi Wang, L. Burakovsky, D. Preston, 2004 .

Solid-Solution Hardening in Mg-Gd-TM (TM = Ag, Zn, and Zr) Alloys: An Integrated Density Functional Theory and Electron Work Function Study

Zi-kui Liu, S. Shang, Yi Wang, 2015 .

Effect of alloying elements on the elastic properties of Mg from first-principles calculations

Zi-kui Liu, S. Shang, Yi Wang, 2009 .

Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI

Zi-kui Liu, R. Otis, Hojong Kim, 2022, 2204.09111.

First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3

Shun-Li Shang, Yi Wang, Zi-Kui Liu, 2012 .

Density Functional Theory-Based Database Development and CALPHAD Automation

Zi-kui Liu, Long-Qing Chen, S. Shang, 2013 .

Magnetic thermodynamics of fcc Ni from first-principles partition function approach

Zi-kui Liu, J. Saal, S. Shang, 2010 .

Thermodynamics of multiferroic BiFeO3: Applications for the deposition of BiFeO3 thin films

Zi-kui Liu, S. Shang, Yi Wang, 2011 .

Effect of substrate-induced strains on the spontaneous polarization of epitaxial BiFeO3 thin films

Zi-kui Liu, R. Ramesh, Long-qing Chen, 2007 .

Efficient stochastic generation of special quasirandom structures

David L. Olmsted, Mark Asta, M. de Jong, 2013 .

A Thermochemical Database from High-throughput First-Principles Calculations and Its Application to Analyzing Phase Evolution in AM-fabricated IN718

Zi-kui Liu, Long-Qing Chen, R. Martukanitz, 2020, Acta Materialia.

Control of Epitaxial BaFe2As2 Atomic Configurations with Substrate Surface Terminations.

Zi-kui Liu, C. Eom, Long-qing Chen, 2018, Nano letters.

Strengthening Mg by self-dispersed nano-lamellar faults

Zi-kui Liu, S. Shang, Yi Wang, 2017 .

Electronic structures of long periodic stacking order structures in Mg: A first-principles study

Zi-kui Liu, S. Shang, Yi Wang, 2014 .

Effects of alloying elements and temperature on the elastic properties of W-based alloys by first-principles calculations

Zi-kui Liu, Brady G. Butler, S. Shang, 2016 .

Forming Mechanism of Equilibrium and Non-equilibrium Metallurgical Phases in Dissimilar Materials: Illustrated With Aluminum/steel (Al-Fe) Joints

Zi-kui Liu, Jingjing Li, S. Shang, 2021 .

Origin of Outstanding Phase and Moisture Stability in a Na 3 P 1 − x As x S 4 Superionic

Zi-kui Liu, Donghai Wang, Zhaoxin Yu, 2017 .

Origin of Outstanding Phase and Moisture Stability in a Na3P1-xAsxS4 Superionic Conductor.

Zi-kui Liu, Donghai Wang, Zhaoxin Yu, 2017, ACS applied materials & interfaces.

First-principles calculations of lattice dynamics and thermodynamic properties for Yb 14 MnSb 11

Zi-kui Liu, Long-Qing Chen, J. Fleurial, 2018 .

Quasiharmonic calculations of thermodynamic properties for La3−xTe4 system

Zi-kui Liu, Long-Qing Chen, J. Fleurial, 2018 .

Understanding the Intrinsic P-Type Behavior and Phase Stability of Thermoelectric α-Mg3Sb2

Zi-kui Liu, J. Fleurial, S. Shang, 2018, ACS Applied Energy Materials.

Density Functional Thermodynamics Description of Spin, Phonon and Displacement Degrees of Freedom in Antiferromagnetic-to-Paramagnetic Phase Transition in YNiO3

A. Zunger, Zi-kui Liu, O. Malyi, 2022, Materials Today Physics.

Effects of Alloying Elements on Stacking Fault Energies and Electronic Structures of Binary Mg Alloys: A First-Principles Study

Zi-kui Liu, S. Shang, Yi Wang, 2014 .

Electron localization morphology of the stacking faults in Mg: A first-principles study

Zi-kui Liu, S. Shang, Yi Wang, 2012 .

BiFeO3 domain wall energies and structures: a combined experimental and density functional theory+U study.

Xiaoqing Pan, Zi-kui Liu, Long-qing Chen, 2013, Physical review letters.

Integrating computational modeling and first-principles calculations to predict stacking fault energy of dilute multicomponent Ni-base alloys

Zi-kui Liu, M. Tschopp, Yong Du, 2014 .

Non-Ising Character of a Ferroelectric Wall Arises from a Flexoelectric Effect

V. Gopalan, Long-qing Chen, Yi Wang, 2013, 1401.0194.

Parameter-free prediction of phase transition in PbTiO3 through combination of quantum mechanics and statistical mechanics

Zi-kui Liu, S. Shang, Yi Wang, 2022, 2203.16422.

Strain-induced dimensionality crossover of precursor modulations in Ni2MnGa

Zi-kui Liu, Wenge Yang, Yang Ren, 2015 .

Thermodynamic and electron-transport properties of Ca3Ru2O7 from first-principles phonon calculations and Boltzmann transport theory

V. Gopalan, Zi-kui Liu, Long-Qing Chen, 2022, 2210.08631.

Solution-based thermodynamic modeling of the Ni–Ta and Ni–Mo–Ta systems using first-principle calculations

Zi-kui Liu, Long-Qing Chen, Yi Wang, 2009 .

Magnetic phase transformations of face-centered cubic and hexagonal close-packed Co at zero Kelvin

Zi-kui Liu, J. Saal, S. Shang, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Thermodynamic modeling of Mg–Ca–Ce system by combining first-principles and CALPHAD method

Hui Zhang, Shun-Li Shang, Yi Wang, 2008 .

First-principles calculations and thermodynamic modelling of long periodic stacking ordered (LPSO) phases in Mg-Al-Gd

Zi-kui Liu, S. Shang, Yi Wang, 2018, Materialia.

First-principles studies of lattice dynamics and thermal properties of Mg_2Si_1− xSn_x

Long-Qing Chen, Xinbing Zhao, T. Zhu, 2015 .

Modeling of Thermodynamic Properties and Phase Equilibria for the Cu-Mg Binary System

Zi-kui Liu, Long-Qing Chen, Yi Wang, 2007 .

Band structure of FeBO3: Implications for tailoring the band gap of nanoparticles

Zi-kui Liu, S. Shang, Yi Wang, 2007 .

Solute-induced solid-solution softening and hardening in bcc tungsten

Yi Wang, Dallas R. Trinkle, Zi-Kui Liu, 2017 .

Martensitic transition in Fe via Bain path at finite temperatures: A comprehensive first-principles study

Zi-kui Liu, S. Shang, Yi Wang, 2018 .

Insight into the Mechanism of Thermal Stability of α-Diimine Nickel Complex in Catalyzing Ethylene Polymerization

Zi-kui Liu, Long-Qing Chen, Zhiqiang Fan, 2017 .

Site Occupation and Structural Phase Transformation of the (010) Antiphase Boundary in Boron-Modified L12 Ni3Al

Zi-kui Liu, S. Shang, Yi Wang, 2021, JOM.

Prediction of Diffusion Coefficients in Liquid and Solids

Zi-kui Liu, S. Shang, Yi Wang, 2015 .

Unveiling dislocation characteristics in Ni3Al from stacking fault energy and ideal strength: A first-principles study via pure alias shear deformation

Zi-kui Liu, A. Beese, S. Shang, 2020, Physical Review B.

Understanding slow-growing alumina scale mediated by reactive elements: Perspective via local metal-oxygen bonding strength

Zi-kui Liu, S. Shang, Yi Wang, 2018, Scripta Materialia.

Thermodynamic modeling of the La-Te system aided by first-principles calculations

Zi-kui Liu, J. Fleurial, S. Firdosy, 2018, Calphad.

Achieving accurate energetics beyond (semi-)local density functional theory: Illustrated with transition metal disulfides, Cu2ZnSnS4, and Na3PS4 related semiconductors

Zi-kui Liu, S. Shang, Yi Wang, 2019 .

First-principles study of lattice dynamics and thermodynamics of TiO2 polymorphs.

Shun-Li Shang, Yi Wang, Zi-Kui Liu, 2011, Inorganic chemistry.

Thermodynamic properties of Co3O4 and Sr6Co5O15 from first-principles.

Zi-kui Liu, J. Saal, S. Shang, 2010, Inorganic chemistry.

Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems

Zi-kui Liu, Yi Wang, Y. Zhong, 2021, Calphad.

Thermal Expansion Anomaly Regulated by Entropy

Yi Wang, Zi-Kui Liu, Zi-kui Liu, 2014, Scientific Reports.

Origin of negative thermal expansion phenomenon in solids

Shun-Li Shang, Zi-Kui Liu, Zi-kui Liu, 2011 .

Nature of ferroelectric-paraelectric phase transition and origin of negative thermal expansion in PbTi O 3

Shun-Li Shang, Yi Wang, Zi-Kui Liu, 2015 .

A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

Zi-kui Liu, Xuan Liu, S. Shang, 2016 .

Generalized stacking fault energy, ideal strength and twinnability of dilute Mg-based alloys: A first-principles study of shear deformation

Shun-Li Shang, Suveen N. Mathaudhu, Zi-Kui Liu, 2014 .

Local Lattice Distortion Mediated Formation of Stacking Faults in Mg Alloys

Zi-kui Liu, Jiangwei Wang, Siyuan Wei, 2019, Acta Materialia.

First-principles Calculations of Twin-boundary and Stacking-fault Energies in Magnesium

Suveen N. Mathaudhu, Zi-Kui Liu, Long-Qing Chen, 2010 .

Data set for diffusion coefficients of alloying elements in dilute Mg alloys from first-principles

Zi-Kui Liu, Bi-Cheng Zhou, Shun-Li Shang, 2015, Data in brief.

Underpinned exploration for magnetic structure, lattice dynamics, electronic properties, and disproportionation of yttrium nickelate

Zi-kui Liu, S. Xiong, S. Shang, 2021 .

Thermodynamic properties of the Yb-Sb system predicted from first-principles calculations

Zi-kui Liu, J. Fleurial, S. Shang, 2021 .

Broken symmetry, strong correlation, and splitting between longitudinal and transverse optical phonons of MnO and NiO from first principles

Shun-Li Shang, Yi Wang, Arkapol Saengdeejing, 2010 .

Temperature-dependent mechanical properties of alpha-/beta-Nb5Si3 phases from first-principles calculations

王翠萍, 刘兴军, Zi-kui Liu, 2014 .

First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties

Yi Wang, Yong Du, Shun-Li Shang, 2011 .

Phase stability, elastic, and thermodynamic properties of the L1_2 (Co,Ni)_3(Al,Mo,Nb) phase from first-principles calculations

Zi-kui Liu, Q. Yao, S. Shang, 2017 .

First-principles investigation of phase stability, elastic and thermodynamic properties in L12 Co3(Al,Mo,Nb) phase

Zi-kui Liu, Q. Yao, S. Shang, 2016 .

Atomic and electronic basis for the serrations of refractory high-entropy alloys

Shun-Li Shang, Karin A. Dahmen, Xie Xie, 2017, npj Computational Materials.

Power law scaled hardness of Mn strengthened nanocrystalline AlMn non-equilibrium solid solutions

Zi-kui Liu, S. Shang, Yi Wang, 2016 .

First-principles calculations and thermodynamic modeling of the Yb-Ni binary system

Zi-kui Liu, J. Fleurial, S. Firdosy, 2017 .

Understanding the Effect of Oxygen on the Glass-Forming Ability of Zr55Cu55Al9Be9 Bulk Metallic Glass by ab initio Molecular Dynamics Simulations

Zi-kui Liu, Huiyuan Wang, S. Shang, 2021, Metallurgical and Materials Transactions A.

Magnetic perturbation and associated energies of the antiphase boundaries in ordered Ni3Al

Yi Wang, Vincent H. Crespi, James E. Saal, 2010 .

Lattice distortion induced anomalous ferromagnetism and electronic structure in FCC Fe and Fe-TM (TM = Cr, Ni, Ta and Zr) alloys

Yi Wang, Shun-Li Shang, Suveen N. Mathaudhu, 2015 .

First-principles calculations of lattice dynamics and thermal properties of polar solids

Shun-Li Shang, Yi Wang, Zi-Kui Liu, 2016 .

Atomic and electronic basis for solutes strengthened (010) anti-phase boundary of L12 Co3(Al, TM): A comprehensive first-principles study

Ying Zhang, Shun-Li Shang, Yi Wang, 2018 .

Alloying effects of Ta on the mechanical properties of γ’ Co3(Al, W): A first-principles study

Zi-kui Liu, Xingjun Liu, Cuiping Wang, 2015 .

First-principles elastic constants of α- and θ-Al2O3

Shun-Li Shang, Zi-Kui Liu, Zi-kui Liu, 2007 .

First-principles calculations of pure elements: Equations of state and elastic stiffness constants

Zi-kui Liu, S. Shang, Yi Wang, 2010 .

Revisiting the third-order elastic constants of diamond: The higher-order effect

Jingchuan Zhu, Yi Wang, Danni Yang, 2021, 2104.02954.

DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations

Zi-kui Liu, A. Beese, Long-Qing Chen, 2021, Calphad.

Density-functional study of the thermodynamic properties and the pressure–temperature phase diagram of Ti

Zi-kui Liu, S. Shang, Yi Wang, 2009 .

First principles impurity diffusion coefficients

Chris Wolverton, Zi-Kui Liu, Long-Qing Chen, 2009 .

Forming mechanism of equilibrium and non-equilibrium metallurgical phases in dissimilar aluminum/steel (Al–Fe) joints

Jingjing Li, S. Shang, Yi Wang, 2021, Scientific Reports.

When a defect is a pathway to improve stability: a case study of the L12 Co3TM superlattice intrinsic stacking fault

Zi-kui Liu, S. Shang, Yi Wang, 2019, Journal of Materials Science.

Tunable thermal conductivity via domain structure engineering in ferroelectric thin films: A phase-field simulation

Long-Qing Chen, Yi Wang, Jianjun Wang, 2016 .

Diffusion of hydrogen isotopes in 3C-SiC in HTR-PM: A first-principles study

Zi-kui Liu, S. Shang, Yi Wang, 2020 .

Ordering in liquid and its heredity impact on phase transformation of Mg-Al-Ca alloys

Zi-kui Liu, Huiyuan Wang, S. Shang, 2021, Journal of Magnesium and Alloys.

First-principles study of the mechanical properties and phase stability of TiO2

Zi-kui Liu, S. Shang, Yi Wang, 2014 .

First-principles study of structural and elastic properties of monoclinic and orthorhombic BiMnO3

Zi-kui Liu, S. Shang, Yi Wang, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Density-functional study of the pressure-induced phase transitions in Ti at zero Kelvin

Zi-kui Liu, S. Shang, Yi Wang, 2009 .

Temperature-dependent elastic stiffness constants of α- and θ-Al2O3 from first-principles calculations

Shun-Li Shang, Yi Wang, Hui Zhang, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Effects of Composition on Atomic Structure, Diffusivity, and Viscosity of Liquid Al-Zr Alloys

Zi-kui Liu, S. Shang, Yi Wang, 2012, Metallurgical and Materials Transactions A.

Solution-based thermodynamic modeling of the Ni-Al-Mo system using first-principles calculations

Zi-kui Liu, Long-Qing Chen, Yi Wang, 2014 .

Corrigendum to “Origin of negative thermal expansion phenomenon in solids” [Scripta Materialia 65 (2011) 664–667]

Shun-Li Shang, Zi-Kui Liu, Zi-kui Liu, 2012 .

Thermodynamic properties of Laves phases in the Mg–Al–Ca system at finite temperature from first-principles

Zi-kui Liu, Long-Qing Chen, S. Shang, 2012 .

Spinodal twinning of a deformed crystal

Long-Qing Chen, T. Heo, Yi Wang, 2014 .

A phase-field model for deformation twinning

Xin Sun, Long-Qing Chen, T. Heo, 2011 .

Atomic structure of Zr41.2Ti13.8Cu12.5Ni10Be22.5 bulk metallic glass alloy

Shun-Li Shang, Zi-Kui Liu, Zi-kui Liu, 2009 .

First-principles study of ternary fcc solution phases from special quasirandom structures

Yi Wang, Axel van de Walle, Dongwon Shin, 2007, 0709.2302.

Insight into γ-Ni/γ′-Ni3Al interfacial energy affected by alloying elements

Zi-kui Liu, Xuan Liu, Yong Du, 2017 .

A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium

Zi-kui Liu, S. Shang, Yi Wang, 2013 .

Solute effects on the Σ3 111[11-0] tilt grain boundary in BCC Fe: Grain boundary segregation, stability, and embrittlement

Zi-kui Liu, Yi Wang, K. Darling, 2020 .

High-throughput investigations of configurational-transformation-dominated serrations in CuZr/Cu nanolaminates

K. Dahmen, Zi-kui Liu, P. Liaw, 2020 .

First-principles study of 180 ∘ domain walls in BaTiO 3 : Mixed Bloch-Néel-Ising character

W. Duan, Long-qing Chen, Yi Wang, 2014 .

First-principles lattice dynamics and heat capacity of BiFeO3

Shun-Li Shang, Yi Wang, James E. Saal, 2011 .

First-principles lattice dynamics and thermodynamic properties of pre-perovskite PbTiO3

Zi-kui Liu, C. Nan, Long-Qing Chen, 2019, Acta Materialia.

High‐Performance Polymers Sandwiched with Chemical Vapor Deposited Hexagonal Boron Nitrides as Scalable High‐Temperature Dielectric Materials

Long-Qing Chen, Qing Wang, Yi Wang, 2017, Advanced materials.

Lateral Versus Vertical Growth of Two-Dimensional Layered Transition-Metal Dichalcogenides: Thermodynamic Insight into MoS2.

Zi-kui Liu, G. Lindwall, J. Redwing, 2016, Nano letters.

Accurate determination of thermodynamic properties for liquid alloys based on ab initio molecular dynamics simulation

Yi Wang, Cuiping Wang, Jiajia Han, 2013 .

Correlation analysis of materials properties by machine learning: illustrated with stacking fault energy from first-principles calculations in dilute fcc-based alloys

Zi-kui Liu, A. Beese, S. Shang, 2021, Journal of physics. Condensed matter : an Institute of Physics journal.

Density Functional Theory-Based Database Development and CALPHAD Automation

Zi-kui Liu, Long-Qing Chen, S. Shang, 2013 .

Lattice dynamics and anomalous bonding in rhombohedral As: First-principles supercell method

Zi-kui Liu, S. Shang, Yi Wang, 2007 .

Accurate calculations of phonon dispersion in CaF 2 and CeO 2

Zi-kui Liu, Long-Qing Chen, S. Shang, 2013 .

Mixed-space approach for calculation of vibration-induced dipole-dipole interactions

Shun-Li Shang, Yi Wang, Zi-Kui Liu, 2012 .

Phonon dispersions in random alloys: a method based on special quasi-random structure force constants

Yi Wang, Zi-Kui Liu, Long-Qing Chen, 2011, Journal of Physics: Condensed Matter.

Tuning Phase Transitions in 1T-TaS2 via the Substrate.

Long-qing Chen, Xuan Luo, J. Robinson, 2017, Nano letters.

Insight into structural, elastic, phonon, and thermodynamic properties of α-sulfur and energy-related sulfides: a comprehensive first-principles study

Zi-kui Liu, S. Shang, Yi Wang, 2015 .

Solvus boundaries of (meta)stable phases in the Al–Mg–Si system: First-principles phonon calculations and thermodynamic modeling

Zi-kui Liu, C. Wolverton, Long-Qing Chen, 2010 .

Thermodynamic Modeling with Uncertainty Quantification Using the Modified Quasichemical Model in Quadruplet Approximation: Implementation into PyCalphad and ESPEI

Zi-kui Liu, R. Otis, Hojong Kim, 2022, SSRN Electronic Journal.

A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium

Zi-kui Liu, S. Shang, Yi Wang, 2013, Science China Physics, Mechanics and Astronomy.

Zentropy Theory for Positive and Negative Thermal Expansion

Zi-kui Liu, S. Shang, Yi Wang, 2021, Journal of Phase Equilibria and Diffusion.

Lorenz Number and Electronic Thermoelectric Figure of Merit: Thermodynamics and Direct DFT Calculations.

Zi-kui Liu, Long-Qing Chen, S. Shang, 2020, 2010.00664.

An alternative approach to predict Seebeck coefficients: Application to La3−xTe4

Zi-kui Liu, Long-Qing Chen, J. Fleurial, 2019, Scripta Materialia.

First-principles thermodynamic theory of Seebeck coefficients

Shun-Li Shang, Yi Wang, Zi-Kui Liu, 2017, Physical Review B.

Ab Initio Studies on Structural and Thermodynamic Properties of Magnetic Fe

Yi Wang, Y. Zhong, Songge Yang, 2023, SSRN Electronic Journal.

Computational Thermodynamics of Materials

Yi Wang, Zi-Kui Liu, Zi-kui Liu, 2016 .

Magnetic anisotropy energy of ferromagnetic shape memory alloys Ni2X(X=Fe, Co)Ga by first-principles calculations

Z. H. Liu, Long-Qing Chen, Yi Wang, 2017 .

Anomalous phonon stiffening associated with the (1 1 1) antiphase boundary in L12 Ni3Al

Zi-kui Liu, V. Crespi, S. Shang, 2015 .

Erratum: Orientations of Low-Energy Domain Walls in Perovskites with Oxygen Octahedral Tilts (Physical Review B - Condensed Matter and Materials Physics (2014) 90 (220101))

Long-qing Chen, Yi Wang, F. Xue, 2016 .

Orientations of Low-Energy Domain Walls in Perovskites with Oxygen Octahedral Tilts

Long-qing Chen, Yi Wang, F. Xue, 2014 .

Elastic constants of binary Mg compounds from first-principles calculations

Zi-kui Liu, S. Shang, Yi Wang, 2009 .

Structural and thermodynamic properties of compounds in the Mg–B–C system from first-principles calculations

Zi-kui Liu, Yi Wang, A. Saengdeejing, 2010 .

Low energy structures of lithium-ion battery materials Li(MnxNixCo1−2x)O2 revealed by first-principles calculations

Zi-kui Liu, S. Shang, Yi Wang, 2013 .

Quantifying charge ordering by density functional theory: Fe3O4 and CaFeO3

Zi-kui Liu, Long-Qing Chen, S. Shang, 2014 .

First-principles Study of Diffusion Coefficients of Alloy Elements in Dilute Mg Alloys

Zi-kui Liu, S. Shang, Yi Wang, 2016 .

Correction to “Understanding the Intrinsic P-Type Behavior and Phase Stability of Thermoelectric α-Mg3Sb2”

Zi-kui Liu, J. Fleurial, S. Shang, 2020 .

Short-to-medium-range order in Mg65Cu25Y10 metallic glass

Zi-kui Liu, S. Shang, Yi Wang, 2008 .

Fundamentals of Thermal Expansion and Thermal Contraction

Shun-Li Shang, Yi Wang, Zi-Kui Liu, 2017, Materials.

A first-principles scheme to phonons of high temperature phase: No imaginary modes for cubic SrTiO3

Shun-Li Shang, Yi Wang, James E. Saal, 2010 .

Phase stability in a- and -rhombohedral boron

Zi-kui Liu, R. Arróyave, S. Shang, 2007 .

Cation Disorder Regulation by Microstate Configurational Entropy in Photovoltaic Absorber Materials Cu2ZnSn(S,Se)4

Zi-kui Liu, G. Lindwall, S. Shang, 2014 .

Thermodynamic Re-modeling of the Yb-Sb System Aided by First-Principles Calculations

Zi-kui Liu, S. Shang, X. Chong, 2023, SSRN Electronic Journal.

Impact of W on structural evolution and diffusivity of Ni–W melts: an ab initio molecular dynamics study

Zi-kui Liu, S. Shang, Yi Wang, 2015, Journal of Materials Science.

Predicting Phase Transformation Kinetics during Metal Additive Manufacturing Using Non-isothermal Johnson-Mehl-Avrami Models: Application to Inconel 718 and Ti-6Al-4V

Long-Qing Chen, R. Martukanitz, Y. Ji, 2021, Additive Manufacturing.

Parameter-free prediction of phase transition in PbTiO3 through combination of quantum mechanics and statistical mechanics

Zi-kui Liu, S. Shang, Yi Wang, 2022, Scripta Materialia.

Quantifying the Degree of Disorder and Associated Phenomena in Materials Through Zentropy: Illustrated with Invar Fe 3Pt

Zi-kui Liu, S. Shang, Yi Wang, 2022, SSRN Electronic Journal.

Zentropy Theory for Ferroelectrics: A Case Study of PbTiO 3

Zi-kui Liu, S. Shang, Yi Wang, 2022 .

Atomic-Level Mechanisms of Nucleation of Pure Liquid Metals during Rapid Cooling.

Zi-kui Liu, Xingjun Liu, Cuiping Wang, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Origin of Outstanding Phase and Moisture Stability in a Na3P1-xAsxS4 Superionic Conductor.

Zi-kui Liu, Donghai Wang, Zhaoxin Yu, 2017, ACS applied materials & interfaces.

A first-principles approach to transition states of diffusion

Zi-kui Liu, R. Arróyave, S. Shang, 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

A first-principles approach to finite temperature elastic constants

Zi-kui Liu, S. Shang, Yi Wang, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

A mixed-space approach to first-principles calculations of phonon frequencies for polar materials

Zi-kui Liu, S. Shang, Yi Wang, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

A first-principles study of the diffusion coefficients of alloying elements in dilute α-Ti alloys.

X. J. Liu, C. P. Wang, Zi-kui Liu, 2016, Physical chemistry chemical physics : PCCP.

A Solution to the Temperature Evolution of Multi-well Free-energy Landscape

Zi-kui Liu, Long-Qing Chen, S. Shang, 2022, 2204.07067.

First-principles Calculations of Twin-boundary and Stacking-fault Energies in Magnesium

Zi-kui Liu, Long-Qing Chen, Yi Wang, 2010 .

First-principles study of elastic and phonon properties of the heavy fermion compound CeMg

Zi-kui Liu, L. Hector, S. Shang, 2009 .

CALPHAD:ComputerCouplingofPhaseDiagramsand Thermochemistry

Zi-kui Liu, C. Wolverton, Long-Qing Chen, 2009 .

Temperature-dependent ideal strength and stacking fault energy of fcc Ni: a first-principles study of shear deformation

S. Shang, Yi Wang, J. X. Zhang, 2012, Journal of physics. Condensed matter : an Institute of Physics journal.