First-principles calculations of phase transition, elasticity, phonon spectra, and thermodynamic properties for CeO2 polymorphs
Yexin Yang, Song-Lin Zhu, Zhifeng Zhang, Xiaohui Liu, Lin-Shan Li, You Yu, Xiaofeng Tian
Topics & Concepts
Bulk modulusThermodynamicsGibbs free energyPhononDensity functional theoryMaterials scienceHeat capacityPhase transitionChemistryCrystallographyCondensed matter physicsComputational chemistryComposite materialPhysicsHigh-pressure geophysics and materialsNuclear Materials and PropertiesRadioactive element chemistry and processing