Abstract
Relative stability of different phases for MgSiO 3 and ( Mg 0.75, Fe 0.25) SiO 3 within 0–110 GPa are investigated using first-principles method. For MgSiO 3, 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 [Formula: see text] phase. For ( Mg 0.75, Fe 0.25) SiO 3, the same sequence of relative phase stability is observed. Thus, the low-symmetric orthorhombic MgSiO 3 should be favored in the lower mantle condition, while adding Fe into MgSiO 3 will make it less stable at the same depth.
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