Molecular Dynamics Studies of the Melting of Copper with Vacancies amd Dislocations at High Pressures

Abstract

ABSTRACTMolecular dynamics simulations of the melting process of bulk copper were performed using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) with the interatomic potentials being described by the embedded atom method. The aim of the study was to understand the effects of high pressures and defects on the melting temperature. The simulations were visualised using Visual Molecular Dynamics (VMD). The melting temperature of a perfect copper crystal, was found to be slightly higher than the experimentally observed value. The melting temperature as a function of pressure was determined and compared with experiment. Point and line defects, in the form of dislocations, were then introduced into crystal and the new melting temperature of the crystal determined. We find that the melting temperature decreases as the defect density is increased. Additionally, the slope of the melting temperature curve was found to decrease as the pressure was increased while the vacancy formation energy increases with pressure.