HR: 1340h
AN: MR23A-0187    [Abstracts]
TI: First principles study of aluminous hydrous perovskite and post-perovskite
AU: * Tsuchiya, J
EM: junt@cems.umn.edu
AF: Chemical Engineering and Materials Science, Minnesota Supercomputing Institute, University of Minnesota, 421 Washington Avenue S. E., Minneapolis, MN 55455
AU: Tsuchiya, T
EM: takut@cems.umn.edu
AF: Chemical Engineering and Materials Science, Minnesota Supercomputing Institute, University of Minnesota, 421 Washington Avenue S. E., Minneapolis, MN 55455
AU: Wentzcovitch, R M
EM: wentzcov@cems.umn.edu
AF: Chemical Engineering and Materials Science, Minnesota Supercomputing Institute, University of Minnesota, 421 Washington Avenue S. E., Minneapolis, MN 55455
AB: The presence of hydrogen in solids has received great attention since physical properties can be substantially altered by hydration. In order to learn about the states of hydrogen in the lower mantle, we investigate aluminous hydrous magnesium silicate perovskite and post-perovskite, the main phase in the Earth's lower mantle and its new high pressure polymorph. It has been pointed out that the presence of hydrogen in connection with aluminum substitution for silicon in perovskite could produce a major reservoir of water in lower mantle with important implications for circulation of water in the Earth's interior. We investigate by first-principle the nature of these defects, likely docking sites for protons, and binding energies for these complex defects in perovskite and post-perovskite.
DE: 3600 MINERALOGY AND PETROLOGY (replaces
DE: 3620 Crystal chemistry
DE: 3900 MINERAL PHYSICS
DE: 3904 Defects
DE: 3924 High-pressure behavior
SC: Mineral and Rock Physics [MR]
MN: 2004 AGU Fall Meeting