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Insights into structural stability, electronic structure, and elastic and thermodynamic properties of A15-type Mo3X (X = Si, Ge, and Sn) compounds based on first-principles predictions

Yong Wang, Ying Wu, Xinyu Wang, Yonghua Duan, Mingjun Peng

2020Journal of Physics and Chemistry of Solids17 citationsDOI

Topics & Concepts

Debye modelIonic bondingThermodynamicsDensity functional theoryElectronic structureAnisotropyMaterials scienceChemical stabilityCovalent bondStructural stabilityChemical bondThermal stabilityBulk modulusDensity of statesChemistryCondensed matter physicsComputational chemistryIonEngineeringQuantum mechanicsStructural engineeringOrganic chemistryPhysicsMXene and MAX Phase MaterialsIntermetallics and Advanced Alloy PropertiesBoron and Carbon Nanomaterials Research
Insights into structural stability, electronic structure, and elastic and thermodynamic properties of A15-type Mo3X (X = Si, Ge, and Sn) compounds based on first-principles predictions | Litcius