摘要
The elastic property and seismic velocity of Post-Perovsikt(PPv)MgSiO3 have been studied using first-principles calculations based on density of functional theory(DFT).Firstly,the stability of PPv-MgSiO3 under high pressure is validated through total energy calculations and the criterion of mechanical stability.The obtained lattice constants are in accordance well with the previous calculated and experimental results.The calculations indicate that the bulk modulus,shear modulus,density and seismic velocity of PPv-MgSiO3 are larger than those of Pv-MgSiO3,which are in agreement with seismic observations.Under hydrostatic pressure,the anisotropy of compressed wave has little change,while that of shear wave is enhanced.For the uniaxial pressure,both compressed and shear anisotropies are increased with strain along the a or c axis,while are decreased with strain along the b axis with respect to that of hydrostatic pressure.This study is useful for explaining the seismic velocity discontinuity and lateral heterogeneity in the D’’ layer.