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.
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)