Ab Initio Molecular Dynamic Simulation on the Elasticity of Mg3Al2Si3O12 Pyrope
- Received Date: 2017-03-21
- Accepted Date: 2017-03-21
- Available Online: 2017-03-21
Abstract: 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 ?3, 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 ?3, 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.