HR: 1340h
AN: MR23C-1519    [Abstracts]
TI: Thermodynamically consistent model for the elasticity of ferropericlase across the iron spin transition
AU: * Justo, J
EM: justo001@umn.edu
AF: Department of Chemical Engineering and Materials Science and Minnesota Supercomputer Institute, Washington Ave Se, Minneapolis, MN 55455, United States
AU: Wu, Z
EM: wuzq@cems.umn.edu
AF: Department of Chemical Engineering and Materials Science and Minnesota Supercomputer Institute, Washington Ave Se, Minneapolis, MN 55455, United States
AU: da Silva, C
EM: cesards@msi.umn.edu
AF: Department of Chemical Engineering and Materials Science and Minnesota Supercomputer Institute, Washington Ave Se, Minneapolis, MN 55455, United States
AU: de Gironcoli, S
EM: degironc@sissa.it
AF: International School for Advanced Studies, via Beirut 2-4, Trieste, 34014, Italy
AU: Wentzcovitch, R M
EM: wentzcov@cems.umn.edu
AF: Department of Chemical Engineering and Materials Science and Minnesota Supercomputer Institute, Washington Ave Se, Minneapolis, MN 55455, United States
AB: First principles quasiharmonic computations of thermoelastic properties of single component phases at high pressure and temperature are quite accurate in the absence of anharmonic fluctuations or strong electronic correlations. The presence of more than one component increases considerably the degree of difficulty of these calculations particularly if the second component has strongly correlated electrons undergoing a spin transition under pressure. Ferropericlase is an outstanding example of primary importance for our understanding of the lower mantle. Here we describe in detail all the ingredients and controlled approximations that went into the computation of the high PT elastic properties of ferropericlase at lower mantle conditions.
DE: 1011 Thermodynamics (0766, 3611, 8411)
DE: 3611 Thermodynamics (0766, 1011, 8411)
DE: 3919 Equations of state
DE: 3924 High-pressure behavior
DE: 8411 Thermodynamics (0766, 1011, 3611)
SC: Mineral and Rock Physics [MR]
MN: 2007 Fall Meeting