Thermodynamic Properties of Compressed CuX (X = Cl, Br) Compounds: Ab Initio Study

Abstract

A pseudopotential plane wave method based on the density functional theory has been employed to study some thermodynamic properties of copper chloride (CuCl) and copper bromide (CuBr) compounds under the effect of temperature and pressure. The phase transition pressure, the unit cell volume, the isothermal bulk modulus, the constant volume heat capacity, the entropy, the Debye temperature, the Gru¨ neisen parameter and the volumetric thermal expansion coefficient are studied in the pressure range 0–10 GPa, and for temperatures ranging from 0 K up to 650 K and 750 K for CuCl and CuBr, respectively. The phase transition pressure is found to be around 7.8 and 6.95 GPa for CuCI and CuBr, respectively. These values are respectively in reasonably good agreement with the experimental ones of 8.2 GPa and 6.8 GPa reported in the literature. Moreover, at room temperature and zero pressure, the heat capacity at constant volume and the Gru¨ neisen parameter of both compounds of interest are found to be in good agreement with the available experimental and theoretical data. The information gathered from the present investigation may be useful for the study of the behavior of the fundamental properties of CuCI and CuBr under the influence of high temperature and pressure.