Abstract
The molecular dynamics (MD) method is applied to the simulations of the structural and physical properties of MgSiO3 perovskite. The potential energy of our model consists of pairwise additive Coulomb and repulsive terms between atoms, and van der Waals attraction terms for oxygen-oxygen interactions. Required energy parameters are transferred from empirical potentials previously developed for MgSiO3 perovskite and MgSiO3 ilmenite based on a static lattice simulation technique. Minor modifications are made for the repulsive radii in the potential to account for thermal vibrational effects in the static description of a crystal lattice. In spite of the simplicity of the potentials used, the MD simulations have succeeded in reproducing pretty well a wide range of structural and physical properties of MgSiO3 perovskite, including the crystal structure, the compressibilities, the thermal expansivities, and the mean-square atomic displacements. The MD method was further applied to predict the high temperature and high pressure behavior of MgSiO3 perovskite.
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