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 

机构地区：[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

出　　处：《Journal of Earth Science》2011年第2期169-175,共7页地球科学学刊（英文版）

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)

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^-1.Referenced to room temperature,where V0=750.80 A3,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.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^-1.Referenced to room temperature,where V0=750.80 A3,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.

关 键 词：AIMD THERMO-ELASTICITY PYROPE high pressure. 

分 类 号：O641.121[理学—物理化学] TG111.4[理学—化学]