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A prediction of the thermodynamic, thermophysical, and mechanical properties of CrTaO4 from first principles

Journal of the American Ceramic Society, 2023-12, Vol.106 (12), p.7654-7669

2023

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Carbides and Nitrides of Zirconium and Hafnium

Materials, 2019-08, Vol.12 (17), p.2728

2019

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Combined computational and experimental investigation of high temperature thermodynamics and structure of cubic ZrO2 and HfO2

Scientific reports, 2018-10, Vol.8 (1), p.1-11, Article 14962

2018

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Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy

npj computational materials, 2021-01, Vol.7 (1), p.1-4, Article 1

2021

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Thorium and Rare Earth Monoxides and Related Phases

Materials, 2023-02, Vol.16 (4), p.1350

2023

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Prediction of the material with highest known melting point from ab initio molecular dynamics calculations

Physical review. B, Condensed matter and materials physics, 2015-07, Vol.92 (2), Article 020104

2015

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Melting temperature prediction via first principles and deep learning

Computational materials science, 2022-11, Vol.214, p.111684, Article 111684

Hong, Qi-Jun

2022

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Interfacial degradation of the NMC/Li6PS5Cl composite cathode in all-solid-state batteries

Journal of materials chemistry. A, Materials for energy and sustainability, 2024-02, Vol.12 (6), p.3700-3710

2024

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Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium

Physical review. B, 2017-02, Vol.95 (6), Article 064101

2017

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Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures

The Journal of chemical physics, 2013-09, Vol.139 (9), p.094114-094114

2013

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Combined experimental and computational assessment of the Li2O${\rm Li}_2{\rm O}$‐La2O3${\rm La}_2 {\rm O}_3$═ZrO2${\rm ZrO}_2$ phase diagram

Journal of the American Ceramic Society, 2024-08, Vol.107 (8), p.5682-5690

2024

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Melting temperature prediction using a graph neural network model: From ancient minerals to new materials

Proceedings of the National Academy of Sciences - PNAS, 2022-09, Vol.119 (36), p.e2209630119-e2209630119

2022

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Thermal Expansion and Enthalpies of Phase Transformation and Fusion of Er2O3 and Tm2O3 from Experiment and Computation

Chemistry of materials, 2024-05, Vol.36 (9), p.4868-4876

2024

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Software tools for high-throughput CALPHAD from first-principles data

Calphad, 2017-09, Vol.58, p.70-81

2017

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A user guide for SLUSCHI: Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces

Calphad, 2016-03, Vol.52, p.88-97

2016

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Computationally Led High Pressure Synthesis and Experimental Thermodynamics of Rock Salt Yttrium Monoxide

Chemistry of materials, 2024-01, Vol.36 (1), p.332-339

2024

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CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo

Journal of catalysis, 2009-04, Vol.263 (1), p.114-122

2009

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Reentrant melting of sodium, magnesium, and aluminum: General trend

Physical review. B, 2019-10, Vol.100 (14), Article 140102

2019

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Integrating computational and experimental thermodynamics of refractory materials at high temperature

Calphad, 2022-12, Vol.79, p.102500, Article 102500

2022

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Combined computational and experimental investigation of the refractory properties of La2Zr2O7

Acta materialia, 2015-02, Vol.84 (C), p.275-282

2015

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Energetics of melting of Yb2O3 and Lu2O3 from drop and catch calorimetry and first principles computations

The Journal of chemical thermodynamics, 2019-05, Vol.132, p.405-410

2019

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Equation of state of solid, liquid and gaseous tantalum from first principles

Calphad, 2015-12, Vol.51 (C), p.133-143

2015

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Direct first-principles chemical potential calculations of liquids

The Journal of chemical physics, 2012-09, Vol.137 (9), p.094114-094114

2012

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Mechanism of CO2 hydrogenation over Cu/ZrO2(212) interface from first-principles kinetics Monte Carlo simulations

Surface science, 2010-10, Vol.604 (21-22), p.1869-1876

2010

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Epicycle method for elasticity limit calculations

Physical review. B, 2017-04, Vol.95 (14), p.144113, Article 144113

2017

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A prediction of the thermodynamic, thermophysical, and mechanical properties of CrTaO4 from first principles

Carbides and Nitrides of Zirconium and Hafnium

Combined computational and experimental investigation of high temperature thermodynamics and structure of cubic ZrO2 and HfO2

Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy

Thorium and Rare Earth Monoxides and Related Phases

Prediction of the material with highest known melting point from ab initio molecular dynamics calculations

Melting temperature prediction via first principles and deep learning

Interfacial degradation of the NMC/Li6PS5Cl composite cathode in all-solid-state batteries

Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium

Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures

Combined experimental and computational assessment of the Li2O${\rm Li}_2{\rm O}$‐La2O3${\rm La}_2 {\rm O}_3$═ZrO2${\rm ZrO}_2$ phase diagram

Melting temperature prediction using a graph neural network model: From ancient minerals to new materials

Thermal Expansion and Enthalpies of Phase Transformation and Fusion of Er2O3 and Tm2O3 from Experiment and Computation

Software tools for high-throughput CALPHAD from first-principles data

A user guide for SLUSCHI: Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces

Computationally Led High Pressure Synthesis and Experimental Thermodynamics of Rock Salt Yttrium Monoxide

CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo

Reentrant melting of sodium, magnesium, and aluminum: General trend

Integrating computational and experimental thermodynamics of refractory materials at high temperature

Combined computational and experimental investigation of the refractory properties of La2Zr2O7

Energetics of melting of Yb2O3 and Lu2O3 from drop and catch calorimetry and first principles computations

Equation of state of solid, liquid and gaseous tantalum from first principles

Direct first-principles chemical potential calculations of liquids

Mechanism of CO2 hydrogenation over Cu/ZrO2(212) interface from first-principles kinetics Monte Carlo simulations

Epicycle method for elasticity limit calculations

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