HR: 1340h
AN: MR23C-1528    [Abstracts]
TI: First-principles Study of Perovskite, Post-perovskte and Molten MgSiO₃
AU: * Sung, S
EM: scsungkevin@yahoo.com.hk
AF: The Chinese University of Hong Kong, Department of Physics, Room 107, 1st Floor, Science Centre North Block, The Chinese University of Hong Kong, Shatin, N.T., Hong Kong, 852,
AU: Wan, J
EM: jwan@phy.cuhk.edu.hk
AF: The Chinese University of Hong Kong, Department of Physics, Room 107, 1st Floor, Science Centre North Block, The Chinese University of Hong Kong, Shatin, N.T., Hong Kong, 852,
AB: We report our recent work on First-principles molecular dynamics (FPMD) simulations of solid MgSiO₃ perovskite and post-perovskite, and molten MgSiO₃ at core-mantle boundary (CMB) conditions. The equations of state are determined at pressures up to 200 GPa and temperatures up to 6000K. The post- perovskite phase is found to be favoured over the perovskite at pressures above ~102 GPa at zero temperature. Melting of MgSiO₃ has been observed by heating both perovskite and post-perovskite at high temperatures (~6000 K). The results indicate that the two (simulated) liquids considerably have the same physical properties as expected. The electronic structures of solid and molten MgSiO₃ are also studied.
DE: 0500 COMPUTATIONAL GEOPHYSICS (3200, 3252, 7833)
DE: 1025 Composition of the mantle
DE: 3611 Thermodynamics (0766, 1011, 8411)
DE: 3900 MINERAL PHYSICS
DE: 5460 Physical properties of materials
SC: Mineral and Rock Physics [MR]
MN: 2007 Fall Meeting