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 300K 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.