Computer simulation of the MgSiO3 polymorphs |
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| Authors: | Masanori Matsui Geoffrey D Price |
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| Institution: | 1. Department of Earth and Planetary Sciences, Faculty of Science, Kyushu University, Hakozaki, 812, Fukuoka, Japan
2. Department of Geological Sciences, University College London, Gower Street, WC1E 6BT, London, UK
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| Abstract: | Six polymorphs of MgSiO3 have been studied using molecular dynamic (MD) simulation techniques, based on the empirical potential (MAMOK), which is composed of terms to describe pairwise additive Coulomb, van der Waals attraction, and repulsive interactions. Crystal structures, bulk moduli, volume thermal expansivities, and enthalpies were simulated for the known MgSiO3 polymorphs; orthoenstatite, clinoenstatite, protoenstatite, garnet, ilmenite, and perovskite. The simulated values compare very well with the available experimental data, and the results are quite satisfactory in view of the diversity of the crystal structures of the six polymorphs, the wide range of simulated properties, and the simplicity of the MAMOK potential. MD simulation was further successfully used to study the possibile existence of a post-protoenstatite phase at high temperature, and a C2/c phase at high pressure, both phases being suggested or inferred previously from experimental works. |
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