First-principles calculations of phase transition, elasticity, phonon spectra, and thermodynamic properties for ThO2 polymorphs
Peng Wang, Yexin Yang, Linshan Li, You Yu, Xiaofeng Tian
Topics & Concepts
ThermodynamicsPhononUltimate tensile strengthBulk modulusThermal expansionMaterials scienceGibbs free energyPhase transitionPhase (matter)Density functional theoryIsothermal processElastic modulusHeat capacityChemistryCondensed matter physicsComputational chemistryComposite materialPhysicsOrganic chemistryNuclear Materials and PropertiesHigh-pressure geophysics and materialsSolid-state spectroscopy and crystallography