Thermal properties of Cu–Pd alloy under high pressure

Abstract

In this investigation, we focus on the melting of elements Cu, Pd as well as Cu x –Pd 1− x random alloys. The thermodynamic properties such as melting temperature, isobaric heat capacity and lattice thermal expansion coefficient were calculated as a function of pressure in the range of 0–100 GPa. Moreover, the temperature dependence of energy, order parameter, volume, and density were calculated in various pressures. These calculations were performed by molecular dynamics simulation technique in NPT ensemble. The results showed melting temperature increase upon increasing pressure. Furthermore, isobaric heat capacity and lattice thermal expansion decreased with increasing pressure. These variations were found to be nonlinear approximating a constant value at higher pressures. Our results are in reasonable agreement with the experimental data where they are available.