HR: 1340h
AN: MR23C-1517    [Abstracts]
TI: Thermodynamics properties and phase transitions in enstatites
AU: * Yu, Y G
EM: yonggang@cems.umn.edu
AF: Department of Chemical Engineering and Materials Science and Minnesota Supercomputer Institute, University of Minnesota, 421 Washington Avenue SE, Minneapolis, MN 55455, United States
AU: Wentzcovitch, R M
EM: wentzcov@cems.umn.edu
AF: Department of Chemical Engineering and Materials Science and Minnesota Supercomputer Institute, University of Minnesota, 421 Washington Avenue SE, Minneapolis, MN 55455, United States
AB: Thermodynamics properties of low- and high-clinoenstatite Mg2SiO6 were obtained by means of first principles quasi-harmonic calculations. Structural parameters, equations of state, and pressure dependence of bulk moduli are in excellent agreement with available experimental data. The LDA and GGA determined phase boundaries bracket the experimental one. They have essentially the same Clapeyron which is in excellent agreement with measurements. This is the usual trend displayed by these functionals.
DE: 3919 Equations of state
DE: 3924 High-pressure behavior
DE: 4465 Phase transitions
DE: 5134 Thermal properties
SC: Mineral and Rock Physics [MR]
MN: 2007 Fall Meeting