THE MELTING OF MGO STUDIED BY MOLECULAR-DYNAMICS SIMULATION

Shell-model and rigid-ion molecular dynamics simulation based on the L ewis-Catlow and Sangster-Stoneham potential models has been used to st udy the melting of MgO. The simulations are performed on slabs of mate rial with free surfaces in order to avoid superheating effects. The tw o potential models yield substantially different predictions for the m elting temperature, with the Lewis-Catlow model being in rather close agreement with the experimental value. The inclusion of electronic pol arizability of the ions has almost no effect on the melting temperatur e.