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Volume 22 Issue 2
Apr 2011
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Journal of Earth Science  > 2011  >  22(2): 169-175.
Li Li, Donald J. Weidner, John Brodholt, Dario Alfè, G David Price. Ab Initio Molecular Dynamic Simulation on the Elasticity of Mg3Al2Si3O12 Pyrope. Journal of Earth Science, 2011, 22(2): 169-175. doi: 10.1007/s12583-011-0169-6
Citation: Li Li, Donald J. Weidner, John Brodholt, Dario Alfè, G David Price. Ab Initio Molecular Dynamic Simulation on the Elasticity of Mg3Al2Si3O12 Pyrope. Journal of Earth Science, 2011, 22(2): 169-175. doi: 10.1007/s12583-011-0169-6
shu

Ab Initio Molecular Dynamic Simulation on the Elasticity of Mg3Al2Si3O12 Pyrope

doi: 10.1007/s12583-011-0169-6
  • 1.

    Mineral Physics Institute, Department of Geosciences, University of New York at Stony Brook, Stony Brook, NY 11790, USA

  • 2.

    Department of Earth Sciences, University College London, Gower Street, London WC1E6BT, UK

Funds:

the US NSF EAR0809397

NERC NER/T/S/2001/00855

NERC NER/O/S/2001/01227

computer facilities provided by NERC at University College London, and the UK National Supercomputing Service (Hector) 

More Information
  • Corresponding author: Li Li, lilli@ic.sunysb.edu
  • Received Date: 11 Aug 2010
  • Accepted Date: 12 Nov 2010
  • Publish Date: 01 Apr 2011
    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 Å3, Grüneisen parameter, γ0=1.15, q=0.80, Anderson Grüneisen parameter δT =3.76 and thermal expansion, α0=2.93×10−5 K−1. Referenced to room temperature, where V0=750.80 Å3, γ0 and α0 become 1.11 and 2.47×10−5 K−1. The elastic properties of pyrope are found to be nearly isotropic at transition zone conditions.

     

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