Computational and Theoretical Chemistry
Computational and Theoretical Chemistry
4 years ago

Phase transition and high-pressure thermodynamic properties of CdN derived from first-principles and quasi-harmonic Debye model

Phase transition and high-pressure thermodynamic properties of CdN derived from first-principles and quasi-harmonic Debye model
The structural phase transition and thermodynamic properties of CdN under high pressure and temperature are investigated by first-principles calculations based on the plane-wave pseudopotential density functional theory method combined with the quasi-harmonic Debye model. It can be found that the rocksalt phase of CdN is more stable than the zincblende phase in the pressure range of 0–100 GPa based on the enthalpy versus pressure relations. The variations of the volume, thermal expansion, specific heat, entropy, and Debye temperature with pressure and temperature of CdN in rocksalt structure are obtained systematically for the first time.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17304449

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