Quasi ab initio molecular dynamic study of Cu melting

We have investigated the melting of Cu theoretically by means of a molecula r dynamic method employing the Sutton-Chen model for the interatomic intera ction. This interaction has been fitted to reproduce results from first-pri nciples self-consistent total-energy calculations within the local-density approximation using the full-potential linear-muffin-tin-orbital method for the bcc, fee, hcp, and liquid configurations. No experimental data were us ed to tune the potential. A large number of properties including equation o f state, melting temperature, high-pressure melting curve, change of volume and entropy at melting, liquid structure, diffusion coefficient in liquid, and vacancy formation energy are all in good agreement with experimental d ata. Inclusion of the full potential energy of a liquid configuration in th e fitting procedure is critical for obtaining good agreement with experimen t. Different ways to calculate the melting transition are shown to produce very different results. The use of a large number of particles in combinati on with the solid-liquid interface as an initial configuration in the simul ation is essential in order to obtain the correct melting temperatures.