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Publication Detail
Ab initio molecular dynamic simulation on the elasticity of Mg3Al2Si3O12 pyrope
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Li L, Weidner DJ, Brodholt J, Alfe D, Price GD
  • Publisher:
    CHINA UNIV GEOSCIENCES
  • Publication date:
    04/2011
  • Pagination:
    169, 175
  • Journal:
    J EARTH SCI-CHINA
  • Volume:
    22
  • Issue:
    2
  • Print ISSN:
    1674-487X
  • Language:
    EN
  • Keywords:
    AIMD, thermo-elasticity, pyrope, high pressure, SINGLE-CRYSTAL ELASTICITY, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, HIGH-PRESSURE, EARTHS MANTLE, MGSIO3 PEROVSKITE, CASIO3 PEROVSKITE, THERMAL EQUATION, HIGH-TEMPERATURE, TRANSITION ZONE
  • Addresses:
    Li, L
    SUNY Stony Brook
    Dept Geosci
    Inst Mineral Phys
    Stony Brook
    NY
    11790
    USA
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, K (0)=159.5 GPa, K (0)'=4.3, V (0)=785.89 (3), Gruneisen parameter, gamma (0)=1.15, q=0.80, Anderson Gruneisen parameter delta (T) =3.76 and thermal expansion, alpha (0)=2.93x10(-5) K-1. Referenced to room temperature, where V (0)=750.80 (3), gamma (0) and alpha (0) become 1.11 and 2.47x10(-5) K-1. The elastic properties of pyrope are found to be nearly isotropic at transition zone conditions.
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