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Journal of Earth Science, Vol. 22, No. 2, p. 169175, April 2011 ISSN 1674-487X Printed in China

Summary: Journal of Earth Science, Vol. 22, No. 2, p. 169­175, April 2011 ISSN 1674-487X
Printed in China
DOI: 10.1007/s12583-011-0169-6
Ab Initio Molecular Dynamic Simulation on the
Elasticity of Mg3Al2Si3O12 Pyrope
Li Li*, Donald J Weidner
Mineral Physics Institute, Department of Geosciences, University of New York at Stony Brook,
Stony Brook, NY 11790, USA
John Brodholt, Dario Alfč, G David Price
Department of Earth Sciences, University College London, Gower Street, London WC1E6BT, UK
ABSTRACT: We calculated thermo-elastic properties of pyrope (Mg3Al2Si3O12) at mantle pressures
and temperatures using Ab initio molecular dynamic simulation. A third-order Birch-Murnaghan
equation at a reference temperature of 2 000 K fits the calculations with bulk modulus, K0=159.5 GPa,
K0'=4.3, V0=785.89 Ĺ3
, Grüneisen parameter, 0=1.15, q=0.80, Anderson Grüneisen parameter T=3.76
and thermal expansion, 0=2.93×10-5
. Referenced to room temperature, where V0=750.80 Ĺ3
, 0 and
0 become 1.11 and 2.47×10-5


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


Collections: Physics; Geosciences