Molecular dynamics simulation of magnesium oxide

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 refrac-

tory 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 from existing models for MgO

in terms of transferability, accuracy, and computational efficiency.