Grüneisen parameter and equations of states for copper – High pressure study

Abstract

A consistent computational scheme is proposed for calculating various thermophysical properties under simultaneous high temperature and high pressure condition in conjunction with first principles density functional theory, whereas anharmonic contribution is added perturbatively. We have demonstrated that the Grüneisen parameter γth can be calculated from the knowledge of ab initio binding energy, and separate volume dependence of γth is required. Taking copper as a prototype, we have calculated static and dynamic equation of states and some thermodynamic properties along the shock Hugoniot. Present study reveals the importance of anharmonic effect on various thermal properties by examining Grüneisen parameter. Computed high pressure melting curve confirms this assertion and concludes the non-negligible contributions of temperature dependence of Grüneisen parameter.