Abstract
Computer simulations based on the interatomic interactions have been used extensively to interpret and predict the structural and physical properties of minerals. In this review we describe the application of (1) the static lattice simulation to the structure and elastic constants of MgSiO3 perovskite, (2) the molecular dynamics method to the structural and physical properties, and a possible phase transformation of MgSiO3 perovskite under high temperatures and pressures, and (3) the lattice dynamics method with the quasi-harmonic approximation to the vibrational and thermodynamic properties of forsterite. The strengths and limitations of such computer simulations are presented. We show the computer simulations, when used with accurate interatomic potentials, as effective and powerful tools for atomistic studies of both static and dynamic properties of minerals.
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