High-temperature and high-pressure thermal expansivity of cubic PtC from quasi-harmonic Debye model

Abstract

The thermal expansivity of PtC with the rock-salt and zinc-blende structures under high pressures and temperatures are predicted by using first-principles density functional theory calculations combined with the quasi-harmonic Debye model. The effects of the pressures and temperatures on the P–V–T relationship and the volume thermal expansion coefficient α are successfully investigated for both two structures. It is found that the α increases with temperature at all pressures for zinc-blende phase and it is a weak function of temperature at high temperatures for rock-salt phase. The properties of cubic PtC are summarized in the pressure range of 0–100GPa and the temperature up to 3000K.