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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 2000 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.