Finite temperature thermophysical properties of MgCu intermetallic compound from quasi-harmonic Debye model

Abstract

The influence of pressure and temperature on the thermodynamic properties of MgCu intermetallic compound was investigated by quasi-harmonic Debye model approximation. The equation of state (EoS) parameters has performed using plane-wave pseudopotential (PW-PP) approach in the framework of the density functional theory (DFT) and the generalized gradient approximation (GGA) for the exchange-correlation functional. Our results agree well with other data of the literature.The finite temperature thermophysical properties under pressure up to 16 GPa and high temperature up to 800 K, respectively were determined. Our results of the thermophysical properties are also agree very well with other data of the literature, where for example at ambient temperature, the deviation between our obtained value (11.05 Cal mol−1 K−1) of CV, and the theoretical value (11.21 Cal mol−1 K−1) reported in the literature is only around 1.44%. The finite temperature thermophysical properties were found varied monotonically with either temperature or pressure. Compared with other materials previously studied, similar behaviors were observed. Keywords: Thermophysical properties, Quasi-harmonic Debye model, MgCu intermetallic compound, High-pressure