Potential model parameters for molecular dynamics simulation of alumina-magnesia systems

Abstract

Molecular dynamic simulations with quantum correction were performed on an alumina-magnesia system. First, interatomic potential parameters were determined empirically for alumina, magnesia and spinel so as to reproduce the lattice constants at 300 K and higher temperatures. Then, the thermal expansivity, specific heat capacity and bulk modulus were simulated and compared with the experimental values to inspect the utilization of the estimated parameters.