Molecular-dynamic modeling of thermophysical properties of phonon subsystem of copper in wide temperature range

Abstract

Copper is a noble metal and has unique properties, due to which it is widely used in scientific research, industrial production and, more recently, in the problems of biomedicine. Using the molecular dynamics method, a series of calculations was performed to determine the lattice thermophysical properties of copper in a wide temperature range of 300K T 5800K. In the calculations, special attention is paid to the melting-crystallization and near-critical regions, in which cardinal changes in the thermophysical properties of the substance occur. The temperature dependences of the specific heat Cp(T), thermal conductivity (T), and density (T) were among the studied characteristics of the phonon subsystem of Cu. Molecular -dynamic modeling was carried out using the potential of the embedded atom method (EAM). A comparison of the results with the results of experiments and alternative calculations showed a good agreement. The obtained calculation results were approximated by polynomials of low degrees..