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First-Principles Study of Orthorhombic Perovskites MgSiO3 up to 120 GPa and Its Geophysical Implications 被引量:4
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作者 邓力维 赵纪军 +2 位作者 姬广富 龚自正 魏冬青 《Chinese Physics Letters》 SCIE CAS CSCD 2006年第8期2334-2337,共4页
High-pressure behaviour of orthorhombic MgSiO3 perovskite crystal is simulated by using the density functional theory and plane-wave pseudopotentials approach up to 120 GPa pressure at zero temperature. The lattice co... High-pressure behaviour of orthorhombic MgSiO3 perovskite crystal is simulated by using the density functional theory and plane-wave pseudopotentials approach up to 120 GPa pressure at zero temperature. The lattice constants and mass density of the MgSiO3 crystal as functions of pressure are computed, and the corresponding bulk modulus and bulk velocity are evaluated. Our theoretical results agree well with the high-pressure experimental data. A thermodynamic method is introduced to correct the temperature effect on the O-K first-principles results of bulk wave velocity, bulk modulus and mass density in lower mantle PIT range. Taking into account the temperature corrections, the corrected mass density, bulk modulus and bulk wave velocity of MgSiO3-perovskite are estimated 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 lower mantle model. 展开更多
关键词 earths lower mantle THERMOELASTIC PROPERTIES SILICATE PEROVSKITE THERMALEXPANSIVITY MOLECULAR-DYNAMICS AB-INITIO EQUATION STATE PSEUDOPOTENTIALS COMPUTATION
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