List of works - Zi-Kui Liu

A Thermodynamic Approach to Guide Reactive Element Doping: Hf Additions to NiCrAl

article

A comprehensive first-principles study of solute elements in dilute Ni alloys: Diffusion coefficients and their implications to tailor creep rate

scholarly article

A first-principles approach to finite temperature elastic constants.

scientific article published on 20 May 2010

A first-principles approach to transition states of diffusion

scientific article published on 06 July 2012

A hybrid functional study of native point defects in Cu2SnS3: implications for reducing carrier recombination

scientific article

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

scientific article published on 30 April 2010

A thermochemical database from high-throughput first-principles calculations and its application to analyzing phase evolution in AM-fabricated IN718

scientific article published in 2022

A thermodynamic re-assessment of Al–V toward an assessment of the ternary Al–Ti–V system

scientific article published on 18 September 2015

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

scientific article published on 22 October 2021

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

article

Activation volume dominated diffusivity of Ni50Al50 melt under extreme conditions

scholarly article

Adsorption-controlled growth of BiFeO3 by MBE and integration with wide band gap semiconductors

scientific article published on 01 August 2009

Adsorption-controlled growth of Ga2O3 by suboxide molecular-beam epitaxy

scientific article published in 2021

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows

scholarly article by Kiran Mathew et al published November 2017 in Computational Materials Science

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

scientific article published on 27 October 2015

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

scientific article published on 24 June 2013

Bonding charge density from atomic perturbations.

scientific article published on 16 March 2015

Comprehensive Linkage of Defect and Phase Equilibria Through Ferroelectric Transition Behavior in BaTiO 3 -Based Dielectrics: Part 2. Defect Modeling Under Low Oxygen Partial Pressure Conditions

Comprehensive Linkage of Defect and Phase Equilibria through Ferroelectric Transition Behavior in BaTiO 3 -Based Dielectrics: Part 1. Defect Energies Under Ambient Air Conditions

Computational thermodynamic modeling of the Mg-B system ⬇️

scholarly article

Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys

scholarly article

Control of Epitaxial BaFeAs Atomic Configurations with Substrate Surface Terminations

scientific article published on 11 September 2018

Data set for diffusion coefficients and relative creep rate ratios of 26 dilute Ni-X alloy systems from first-principles calculations

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

scientific article

Developing gradient metal alloys through radial deposition additive manufacturing.

scientific article

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

scholarly article

ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu–Mg

scholarly article

Effects of Hf, Y, and Zr on Alumina Scale Growth on NiAlCr and NiAlPt Alloys

scholarly article

Effects of alloying element and temperature on the stacking fault energies of dilute Ni-base superalloys.

scientific article

Elastic properties of long periodic stacking ordered phases in Mg-Gd-Al alloys: A first-principles study

scholarly article published in July 2018

Epitaxial Growth of Intermetallic MnPt Films on Oxides and Large Exchange Bias

scientific article published on 5 November 2015

Exceptionally High Ionic Conductivity in Na3 P0.62 As0.38 S4 with Improved Moisture Stability for Solid-State Sodium-Ion Batteries

scientific article published on 20 February 2017

Experimental and computational studies of melting of the spinel phase in the Fe–Al–O ternary system

scientific article published on 16 July 2020

Experimental study and thermodynamic modeling of the Al-Co-Cr-Ni system.

scientific article

Fabrication and characterization of beaded SiC quantum rings with anomalous red spectral shift.

scientific article

Factors Limiting Equilibrium in Fabricating a Simple Ferroelectric Oxide: BaTiO 3

First-principles calculation of self-diffusion coefficients

scientific article published on 30 May 2008

First-principles calculation of structural, mechanical, magnetic and thermodynamic properties for γ-M23C6 (M = Fe, Cr) compounds

scientific article published on 21 November 2012

First-principles calculations and thermodynamic modeling of the S-Se system and implications for chalcogenide alloys

article published in 2017

First-principles calculations and thermodynamic modeling of the Sn-Ta system

scientific article published on 11 March 2017

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

scientific article published on 03 November 2017

First-principles calculations of interfacial and segregation energies in α-Cr2O3

scientific article published on 20 April 2012

First-principles calculations, experimental study, and thermodynamic modeling of the Al-Co-Cr system

scientific article

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

scientific article

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

scientific article

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

scholarly article in Physical Review B, vol. 76 no. 14, October 2007

First-principles thermodynamic theory of Seebeck coefficients

scholarly article

Fully band-resolved scattering rate in MgB2 revealed by the nonlinear hall effect and magnetoresistance measurements.

scientific article published on 7 August 2008

Fundamentals of Thermal Expansion and Thermal Contraction.

scientific article published on 14 April 2017

In situ epitaxial MgB2 thin films for superconducting electronics

scientific article published on 01 September 2002

In situ growth of MgB/sub 2/ thin films by hybrid physical-chemical vapor deposition

Influence of nonstoichiometry on ferroelectric phase transition in BaTiO3

Insight into ideal shear strength of Ni-based dilute alloys using first-principles calculations and correlational analysis

scientific article published in 2022

Integrated computational materials engineering for advanced materials: A brief review

scholarly article

Interdiffusion and thermotransport in Ni–Al liquid alloys

scholarly article published on 14 June 2018

Intrinsic ferroelectric properties of the nonstoichiometric perovskite oxide Ba1−xTi1−yO3−x−2y

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

scientific article published on 19 August 2016

Local electronic descriptors for solute-defect interactions in bcc refractory metals

scientific article published on 02 October 2019

Local lattice distortion mediated formation of stacking faults in Mg alloys

scholarly article

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

scientific article published on 17 February 2010

Mass and thermal transport in liquid Cu-Ag alloys

scholarly article

Mo-doped TiO2 with enhanced visible light photocatalytic activity: a combined experimental and theoretical study

scientific article published on 01 September 2014

Modified Phase Diagram for the Barium Oxide?Titanium Dioxide System for the Ferroelectric Barium Titanate

Nano-sized Superlattice Clusters Created by Oxygen Ordering in Mechanically Alloyed Fe Alloys

scientific article

On the mean kinetic energy of the proton in strong hydrogen bonded systems

scientific article published in February 2016

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

scientific article published on 28 April 2017

Origin of negative thermal expansion phenomenon in solids

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

scientific article published on 14 November 2011

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

scientific article published in June 2021

Progress in the deposition of MgB2thin films

Realization of Epitaxial Thin Films of the Topological Crystalline Insulator Sr3 SnO

scientific article published on 14 July 2020

Software for thermodynamic and kinetic calculation and modelling

scientific article published in June 2009

Superconducting MgB2 thin films on silicon carbide substrates by hybrid physical–chemical vapor deposition

Synthesis and understanding of Na11Sn2PSe12 with enhanced ionic conductivity for all-solid-state Na-ion battery

scholarly article

Synthesis science of SrRuO3 and CaRuO3 epitaxial films with high residual resistivity ratios

scholarly article published in April 2018

Synthesis, characterization and chemical stability of silicon dichalcogenides, Si(Se S1−)2

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

scientific article published on 31 August 2010

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

scientific article published on 22 March 2012

Thermal expansion anomaly regulated by entropy

scientific article

Thermodynamic Modeling of the Binary Barium-Oxygen System

Thermodynamic description of the Ti-Mo-Nb-Ta-Zr system and its implications for phase stability of Ti bio-implant materials

scientific article published on 22 March 2018

Thermodynamic modeling of Al–Co–Cr, Al–Co–Ni, Co–Cr–Ni ternary systems towards a description for Al–Co–Cr–Ni

Thermodynamic modeling of phase equilibria and defect chemistry in the Zn-S system

scientific article published on 24 October 2017

Thermodynamic modeling of the Cu–Mn system supported by key experiments ⬇️

scholarly article

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

scientific article published on 24 April 2018

Thermodynamic modeling of the Si-Y system aided by first-principles and phonon calculations

scientific article published on 01 April 2019

Thermodynamic modeling of the aluminum–iron–oxygen system

scientific article published on 01 October 2015

Thermodynamic properties of Co3O4 and Sr6Co5O15 from first-principles.

scientific article published on 13 October 2010

Thermodynamic properties of binary hcp solution phases from special quasirandom structures

scholarly article in Physical Review B, vol. 74 no. 2, July 2006

Thermodynamic re-modelling of the Cu–Nb–Sn system: Integrating the nausite phase

scientific article published on 22 February 2022

Thermodynamic remodeling of the Al–Pt system towards an assessment of the Al–Ni–Pt system

scientific article published on 24 August 2016

Thermodynamics of the B–Ca, B–Sr, and B–Ba systems: Applications for the fabrications of CaB6, SrB6, and BaB6 thin films

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

scientific article

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

scholarly article published in June 2018

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

scholarly article

Zentropy Theory for Positive and Negative Thermal Expansion

scientific article published in 2022

[P12] Calculation of Dilute Tracer Diffusion Coefficients in Mg Using First-principles Methods

scientific article published on 01 December 2015

[P3] Effects of doping Ta on the ideal strength of γ’ Co3(Al, W) phase: A first principles study

scientific article published on 02 December 2015

[P6] Effects of alloying elements on elastic properties of Al by first-principles calculations

scientific article published on 02 December 2015

[P82] Thermodynamic and Kinetic Modeling of Ti-6Al-4V for Additive Manufacturing Process Design

scientific article published on 02 December 2015

List of works by Zi-Kui Liu

A Thermodynamic Approach to Guide Reactive Element Doping: Hf Additions to NiCrAl

A comprehensive first-principles study of solute elements in dilute Ni alloys: Diffusion coefficients and their implications to tailor creep rate

A first-principles approach to finite temperature elastic constants.

A first-principles approach to transition states of diffusion

A hybrid functional study of native point defects in Cu2SnS3: implications for reducing carrier recombination

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

A thermochemical database from high-throughput first-principles calculations and its application to analyzing phase evolution in AM-fabricated IN718

A thermodynamic re-assessment of Al–V toward an assessment of the ternary Al–Ti–V system

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

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

Activation volume dominated diffusivity of Ni50Al50 melt under extreme conditions

Adsorption-controlled growth of BiFeO3 by MBE and integration with wide band gap semiconductors

Adsorption-controlled growth of Ga2O3 by suboxide molecular-beam epitaxy

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows

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

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

Bonding charge density from atomic perturbations.

Comprehensive Linkage of Defect and Phase Equilibria Through Ferroelectric Transition Behavior in BaTiO 3 -Based Dielectrics: Part 2. Defect Modeling Under Low Oxygen Partial Pressure Conditions

Comprehensive Linkage of Defect and Phase Equilibria through Ferroelectric Transition Behavior in BaTiO 3 -Based Dielectrics: Part 1. Defect Energies Under Ambient Air Conditions

Computational thermodynamic modeling of the Mg-B system ⬇️

Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys

Control of Epitaxial BaFeAs Atomic Configurations with Substrate Surface Terminations

Data set for diffusion coefficients and relative creep rate ratios of 26 dilute Ni-X alloy systems from first-principles calculations

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

Developing gradient metal alloys through radial deposition additive manufacturing.

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

ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu–Mg

Effects of Hf, Y, and Zr on Alumina Scale Growth on NiAlCr and NiAlPt Alloys

Effects of alloying element and temperature on the stacking fault energies of dilute Ni-base superalloys.

Elastic properties of long periodic stacking ordered phases in Mg-Gd-Al alloys: A first-principles study

Epitaxial Growth of Intermetallic MnPt Films on Oxides and Large Exchange Bias

Exceptionally High Ionic Conductivity in Na3 P0.62 As0.38 S4 with Improved Moisture Stability for Solid-State Sodium-Ion Batteries

Experimental and computational studies of melting of the spinel phase in the Fe–Al–O ternary system

Experimental study and thermodynamic modeling of the Al-Co-Cr-Ni system.

Fabrication and characterization of beaded SiC quantum rings with anomalous red spectral shift.

Factors Limiting Equilibrium in Fabricating a Simple Ferroelectric Oxide: BaTiO 3

First-principles calculation of self-diffusion coefficients

First-principles calculation of structural, mechanical, magnetic and thermodynamic properties for γ-M23C6 (M = Fe, Cr) compounds

First-principles calculations and thermodynamic modeling of the S-Se system and implications for chalcogenide alloys

First-principles calculations and thermodynamic modeling of the Sn-Ta system

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

First-principles calculations of interfacial and segregation energies in α-Cr2O3

First-principles calculations, experimental study, and thermodynamic modeling of the Al-Co-Cr system

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

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

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

First-principles thermodynamic theory of Seebeck coefficients

Fully band-resolved scattering rate in MgB2 revealed by the nonlinear hall effect and magnetoresistance measurements.

Fundamentals of Thermal Expansion and Thermal Contraction.

In situ epitaxial MgB2 thin films for superconducting electronics

In situ growth of MgB/sub 2/ thin films by hybrid physical-chemical vapor deposition

Influence of nonstoichiometry on ferroelectric phase transition in BaTiO3

Insight into ideal shear strength of Ni-based dilute alloys using first-principles calculations and correlational analysis

Integrated computational materials engineering for advanced materials: A brief review

Interdiffusion and thermotransport in Ni–Al liquid alloys

Intrinsic ferroelectric properties of the nonstoichiometric perovskite oxide Ba1−xTi1−yO3−x−2y

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

Local electronic descriptors for solute-defect interactions in bcc refractory metals

Local lattice distortion mediated formation of stacking faults in Mg alloys

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

Mass and thermal transport in liquid Cu-Ag alloys

Mo-doped TiO2 with enhanced visible light photocatalytic activity: a combined experimental and theoretical study

Modified Phase Diagram for the Barium Oxide?Titanium Dioxide System for the Ferroelectric Barium Titanate

Nano-sized Superlattice Clusters Created by Oxygen Ordering in Mechanically Alloyed Fe Alloys

On the mean kinetic energy of the proton in strong hydrogen bonded systems

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

Origin of negative thermal expansion phenomenon in solids

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

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

Progress in the deposition of MgB2thin films

Realization of Epitaxial Thin Films of the Topological Crystalline Insulator Sr3 SnO

Software for thermodynamic and kinetic calculation and modelling

Superconducting MgB2 thin films on silicon carbide substrates by hybrid physical–chemical vapor deposition

Synthesis and understanding of Na11Sn2PSe12 with enhanced ionic conductivity for all-solid-state Na-ion battery

Synthesis science of SrRuO3 and CaRuO3 epitaxial films with high residual resistivity ratios

Synthesis, characterization and chemical stability of silicon dichalcogenides, Si(Se S1−)2

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

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

Thermal expansion anomaly regulated by entropy