First-Principles Study of Orthorhombic Perovskites MgSiO<suB>3</suB> up to 120GPa and Its Geophysical Implications

Chin. Phys. Lett.

2006, Vol. 23

Issue (8): 2334-2337 DOI:

Original Articles

First-Principles Study of Orthorhombic Perovskites MgSiO₃ up to 120GPa and Its Geophysical Implications

DENG Li-Wei¹;ZHAO Ji-Jun^2,1;JI Guang-Fu³;GONG Zi-Zheng^4,1;WEI Dong-Qing^5,6

¹Institute of High Pressure and High Temperature Physics, Southwest Jiaotong University, Chengdu 610031 ²College of Advanced Science and Technology, Dalian University of Technology, Dalian 116023 ³Laboratory for Shock Wave and Detonation Physics, Institute of Fluid Physics, Mianyang 621900 ⁴Beijing Institute of Spacecraft Environment Engineering, Beijing 100094 ⁵College of Life Science and Technology, Shanghai Jiao Tong University, Shanghai 200240 ⁶Center for Research in Molecular Modeling (CERMM), Concordia University, Montreal, Canada

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DENG Li-Wei, ZHAO Ji-Jun, JI Guang-Fu et al 2006 Chin. Phys. Lett. 23 2334-2337

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Abstract High-pressure behaviour of orthorhombic MgSiO₃ perovskite crystal is simulated by using the density functional theory and plane-wave pseudopotentials approach up to 120GPa 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 0-K first-principles results of bulk wave velocity, bulk modulus and mass density in lower mantle P/T 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.

Keywords: 91.35.Lj 91.60.Gf 71.15.Mb

Published: 01 August 2006

PACS:	91.35.Lj	(Composition and state of the Earth's interior)
	91.60.Gf	(High-pressure behavior)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

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https://cpl.iphy.ac.cn/ OR https://cpl.iphy.ac.cn/Y2006/V23/I8/02334

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