Pairwise force field for magnesium oxide atomistic simulations

Abstract

An effective interatomic pair potential is presented in order to describe structural and thermal properties of periclase. This potential was developed in the form of a Vashishta–Rahman interatomic potential expression, in which steric repulsion, Coulomb interaction, charge-dipole and van der Waals attraction are considered. Due to its main use as a refractory material, the main focus of the work is on the physical stability of the material at high temperatures. Results show that the proposed potential predicts a melting temperature of 3100 ± 10 K, which is in the temperature range of available experimental data. It is also shown that the proposed model represents an advancement over existing models for MgO in terms of transferability, accuracy, and computational efficiency.