Molecular dynamics simulation of MgSiO3 perovskite
- 化学化工－已发表论文 
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. Ln particular, there is a transitional phase between orthorhombic phase and cu bic phase. There are a superionic 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 T-c for superionicity is about 200-700 K below the melting point T-m, T-c/T-m - 0.92.