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Indexed by:期刊论文

Date of Publication:2009-06-30

Journal:INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Included Journals:SCIE

Volume:23

Issue:16

Page Number:3323-3329

ISSN No.:0217-9792

Key Words:MgSiO3 perovskite; lower mantle; stability; computer simulation

Abstract:Relative stability of different phases for MgSiO3 and (Mg-0:75, Fe-0.25) SiO3 within 0-110 GPa are investigated using first-principles method. For MgSiO3, the computed equation of state for orthorhombic phase of Pbnm space group agrees well with experimental results. The relative stability reduces from observed Pbnm orthorhombic phase to intermediated tetragonal P4mbm phase, and then to hypothetical cubic Pm (3) under barm phase. For (Mg-0:75, Fe-0.25) SiO3, the same sequence of relative phase stability is observed. Thus, the low-symmetric orthorhombic MgSiO3 should be favored in the lower mantle condition, while adding Fe into MgSiO3 will make it less stable at the same depth.