Ab initio molecular dynamics simulations of melting in forsterite and MgSiO3 perovskite

Abstract

Ab initio and semi-empirical interionic potentials were tested against crystal structure and thermodynamic properties of periclase, forsterite, and MgSiO3 perovskite with energy minimization and lattice dynamics calculations. Comparison of thermodynamic properties of these minerals derived from lattice dynamics and molecular dynamics calculations are also made. The potentials were then used in molecular dynamics simulations of crystal-melt systems in forsterite and MgSiO3 perovskite to study melting reactions as a function of pressure. Amorphization of MgSiO3 perovskite at low pressure was also simulated. -Authors