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MgSiO3 perovskite is a principal mineral in the upper part of the lower mantle, but its stability and possible phase transition at greater depths have long been uncertain Recently, a new high-pressure MgSiO3 polymorph called “post-perovskite” was discovered above 125 GPa and 2500 K on the basis of X-ray diffraction measurements in a laser-heated diamond anvil cell (LH-DAC). Crystal structure of post-perovskite was first determined to be orthorhombic (space group: Cmcm) by molecular dynamics (MD) calculations. The first-principles theoretical calculations also confirmed the stability of this new phase. These results suggest that MgSiO3-rich post-perovskite is...

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