Molecular dynamics simulation of orthoenstatite

Abstract

Orthoenstatite (OEn) was studied using molecular dynamics (MD) simulations. The MD simulation was carried out on the basis of an interatomic potential model which is taken to be the sum of Coulomb, van der Waals attraction, short range repulsion, and Morse potential terms. The potential parameters were determined empirically. Starting from OEn, the MD simulations were carried out from 300 to 1800 K.