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Molecular Dynamics Simulation of MgSiO3 Perovskite |
| ZHOU Lin-xiang1;J. R. Hardy2;XU Xin3 |
| 1Department of Physics, Xiamen University, Xiamen 361005
2Department of Physics and Center for Electro-Optics, University of Nebraska-Lincoln, NE 68588-0111, U. S. A
3State Key Laboratory for Physical Chemistry of Solid Surfaces, Department of Chemistry, Xiamen University, Xiamen 361005
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| Cite this article: |
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ZHOU Lin-xiang, J. R. Hardy, XU Xin 1998 Chin. Phys. Lett. 15 444-446 |
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Abstract Using molecular dynamics to simulate MgSiO3 perovskite is performed to investigate its phase transitions and superionicity. These simulations has used parameter-free Gordon-Kim potentials and a novel technique to monitor the motion of ions which clearly demonstrates the sublattice melting of ions O2- and the rotations of SiO6 octahedra. MgSiO3 has to undergo a few of phase transitions, then enter into the cubic phase. In particular, there is a transitional phase between orthorhombic phase and cubic phase. There are a superionc phase and the cubic phase in magnesium-rich silicate perovskite. This superionic phase occurs after the onset of cubic phase before the melting point. The onset temperature Tc for superionicity is about 200-700K below the melting point Tm, Tc/Tm ~0.92.
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64.70.Kb
66.30.Hs
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Published: 01 June 1998
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