Ab initio molecular dynamic simulation on the elasticity of Mg3Al2Si3O12 pyrope

被引：11

作者：

Li, Li ^{[1
]}

Weidner, Donald J. ^{[1
]}

Brodholt, John ^{[2
]}

Alfe, Dario ^{[2
]}

Price, G. David ^{[2
]}

机构：

[1] SUNY Stony Brook, Dept Geosci, Inst Mineral Phys, Stony Brook, NY 11790 USA

[2] UCL, Dept Earth Sci, London WC1E 6BT, England

来源：

JOURNAL OF EARTH SCIENCE | 2011年 / 22卷 / 02期

基金：

英国工程与自然科学研究理事会; 美国国家科学基金会;

关键词：

AIMD; thermo-elasticity; pyrope; high pressure; SINGLE-CRYSTAL ELASTICITY; TOTAL-ENERGY CALCULATIONS; EQUATION-OF-STATE; HIGH-PRESSURE; THERMAL EQUATION; WAVE VELOCITIES; PEROVSKITE; GARNET; EARTH; GPA;

D O I：

10.1007/s12583-011-0169-6

中图分类号：

P [天文学、地球科学];

学科分类号：

07 ;

摘要：

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.

引用

页码：169 / 175

页数：7

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