THE MELTING OF MGO STUDIED BY MOLECULAR-DYNAMICS SIMULATION

Shell-model and rigid-ion molecular dynamics simulation based on the Lewis-Catlow and Sangster-Stoneham potential models has been used to study the melting of MgO. The simulations are performed on slabs of material with free surfaces in order to avoid superheating effects. The two potential models yield substantially different predictions for the melting temperature, with the Lewis-Catlow model being in rather close agreement with the experimental value. The inclusion of electronic polarizability of the ions has almost no effect on the melting temperature.