Abstract
High-pressure behaviour of orthorhombic MgSiO3 perovskitecrystal is simulated by using the density functional theory andplane-wave pseudopotentials approach up to 120 GPa pressure at zerotemperature. The lattice constants and mass density of theMgSiO3 crystal as functions of pressure are computed, and thecorresponding bulk modulus and bulk velocity are evaluated. Ourtheoretical results agree well with the high-pressure experimentaldata. A thermodynamic method is introduced to correct the temperatureeffect on the 0-K first-principles results of bulk wave velocity, bulkmodulus and mass density in lower mantle P/T range. Taking intoaccount the temperature corrections, the corrected mass density, bulkmodulus and bulk wave velocity of MgSiO3-perovskite areestimated from the first-principles results to be 2%, 4%, and 1%lower than the preliminary reference Earth model (PREM) profile,respectively, supporting the possibility of a pure perovskite lowermantle model.
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