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Ab Initio Molecular Dynamic Simulation on the Elasticity of Mg_3Al_2Si_3O_(12) Pyrope 被引量:1

Ab Initio Molecular Dynamic Simulation on the Elasticity of Mg_3Al_2Si_3O_(12) Pyrope
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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.
出处 《Journal of Earth Science》 SCIE CAS CSCD 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)
关键词 AIMD THERMO-ELASTICITY PYROPE high pressure. AIMD, thermo-elasticity, pyrope, high pressure.
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