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Volume 22 Issue 2
Apr.  2011
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Ab Initio Molecular Dynamic Simulation on the Elasticity of Mg3Al2Si3O12 Pyrope

  • Received Date: 2017-03-21
  • 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 ?3, 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 ?3, 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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通讯作者: 陈斌, bchen63@163.com
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Ab Initio Molecular Dynamic Simulation on the Elasticity of Mg3Al2Si3O12 Pyrope

  • 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

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 ?3, 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 ?3, 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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