Summary: Physics of the Earth and Planetary Interiors 155 (2006) 249­259
Elasticity of CaSiO3 perovskite at high pressure
and high temperature
Li Lia,b,, Donald J. Weidnera,b, John Brodholta, Dario Alf`ea,
G. David Pricea, Razvan Caracasc, Renata Wentzcovitchc
a Department of Earth Sciences, University College London, Gower Street, London WC1E6BT, UK
b Mineral Physics Institute, Department of Geosciences, University of New York at Stony Brook, Stony Brook, NY 11790, USA
c Department of Chemical Engineering and Material Science, Minnesota Supercomputing Institute,
University of Minnesota, Minneapolis, MN 55455, USA
Received 7 September 2005; received in revised form 2 December 2005; accepted 20 December 2005
Abstract
Ab initio molecular dynamic (AIMD) simulations were performed to calculate the equation of state (EOS) of CaSiO3 per-
ovskite at mantle pressure­temperature conditions. At temperatures above 2000 K, even though the hydrostatic crystal structure
is metrically tetragonal in the pressure range of 13­123 GPa, the symmetry of the elastic moduli is consistent with cubic sym-
metry. Our results show that elastic constants and velocities are independent of temperature at constant volume. Referenced to
room pressure and 2000 K, we find: Gruneisen parameter is (V) = 0(V/V0)q
with 0 = 1.53 and q = 1.02(5), and the Anderson
Gruneisen parameter is given by (/0) = (V/V0)T
in which 0 = 2.89 × 10-5
K-1

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

Collections: Physics; Geosciences