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

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

(2021) Qi-Jun Hong et al.   npj Computational Materials

Current Status of Research on the Oxidation Behavior of Refractory High Entropy Alloys

(2021) Bronislava Gorr et al.   ADVANCED ENGINEERING MATERIALS

Design Strategy for High Performance Thermoelectric Materials: the Prediction of Electron Doped KZrCuSe3

(2019) Shiqiang Hao et al.   CHEMISTRY OF MATERIALS

Single‐step preparation of rutile‐type CrNbO 4 and CrTaO 4 oxides from oxalate precursors–characterization and properties

(2019) Lidija Androš Dubraja et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

On the oxidation mechanism of refractory high entropy alloys

(2019) Franz Müller et al.   CORROSION SCIENCE

Development and exploration of refractory high entropy alloys—A review

(2018) Oleg N. Senkov et al.   JOURNAL OF MATERIALS RESEARCH

Effect of microalloying with silicon on high temperature oxidation resistance of novel refractory high-entropy alloy Ta-Mo-Cr-Ti-Al

(2017) Franz Müller et al.   MATERIALS AT HIGH TEMPERATURES

High-Temperature Oxidation Behavior of Refractory High-Entropy Alloys: Effect of Alloy Composition

(2017) Bronislava Gorr et al.   OXIDATION OF METALS

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

(2016) Qi-Jun Hong et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Computational Prediction of High Thermoelectric Performance in Hole Doped Layered GeSe

(2016) Shiqiang Hao et al.   CHEMISTRY OF MATERIALS

Combined computational and experimental investigation of the refractory properties of La 2 Zr 2 O 7

(2015) Qi-Jun Hong et al.   ACTA MATERIALIA

Prediction of the material with highest known melting point fromab initiomolecular dynamics calculations

(2015) Qi-Jun Hong et al.   PHYSICAL REVIEW B

Necessary and sufficient elastic stability conditions in various crystal systems

(2014) Félix Mouhat et al.   PHYSICAL REVIEW B

Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

(2014) Fei Zhou et al.   PHYSICAL REVIEW LETTERS

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

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

(2013) Qi-Jun Hong et al.   JOURNAL OF CHEMICAL PHYSICS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Enhancing phonon transmission across a Si/Ge interface by atomic roughness: First-principles study with the Green's function method

(2012) Zhiting Tian et al.   PHYSICAL REVIEW B

Modeling hardness of polycrystalline materials and bulk metallic glasses

(2011) Xing-Qiu Chen et al.   INTERMETALLICS

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

Structures and anisotropic thermal expansion of the α, β, γ, and δ polymorphs of Y2Si2O7

(2008) M. D. Dolan et al.   POWDER DIFFRACTION