Ab Initio Molecular Dynamic Simulation on the Elasticity of Mg_3Al_2Si_3O_(12) Pyrope

作     者：Li Li Donald J Weidner John Brodholt Dario Alfe G David Price 

作者机构：Mineral Physics Institute Department of Geosciences University of New York at Stony Brook Stony Brook NY 11790 USA Department of Earth Sciences University College London Gower Street London WC1E6BT UK 

出 版 物：《Journal of Earth Science》 (地球科学学刊（英文版）)

年 卷 期：2011年第22卷第2期

页      面：169-175页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 070205[理学-凝聚态物理] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 0702[理学-物理学] 

基　　金：supported by the US NSF (No. EAR0809397) NERC (Nos. NER/T/S/2001/00855, NER/O/S/2001/01227) computer facilities provided by NERC at University College London the UK National Supercomputing Service (Hec-tor) 

主　　题：AIMD thermo-elasticity pyrope high pressure. 

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,K0=159.5 GPa,K0＇=4.3,V0=785.89 A3,Grüneisen parameter,γ0=1.15,q=0.80,Anderson Grüneisen parameter δT=3.76 and thermal expansion,α0=2.93×10^-5 K^-*** to room temperature,where V0=750.80 A3,γ0 and α0 become 1.11 and 2.47×10^-5 K^-*** elastic properties of pyrope are found to be nearly isotropic at transition zone conditions.