A transferable interatomic potential for crystalline phases in the system MgO-SiO₂

A central interatomic potential model is presented for compounds in the binary system MgO-SiO₂. The potential, of a simple form which consists of a Coulombic term, a Born repulsive term, and a Van der Walls term for oxygen-oxygen interactions, is designed to predict the properties of magnesium silicates containing Si in octahedral and tetrahedral coordination. This is achieved by fitting simultaneously to forsterite and MgSiO₃ ilmenite crystal structure data, and fixing the partial ionic charges using elastic data for forsterite. The potential is found to transfer successfully to γ-Mg₂SiO₄ and MgSiO₃ perovskite. The potential results in local structural errors around the bridging oxygen ions in clinoenstatite and β-Mg₂SiO₄. The predicted structure for MgSiO₃ garnet is similar to the experimentally measured structure of the MnSiO₃ analogue. Calculated elastic constants average to K=2.41 Mbar and μ=1.44 Mbar for the bulk and shear moduli of MgSiO₃ perovskite, and K=1.87 Mbar and μ=1.10 Mbar for the bulk and shear moduli of MgSiO₃ garnet.