Abstract

High-pressure phase stabilities of the CaSnO3 system were investigated using density functional theory static lattice energy calculations. We have identified six phase changes in this system: perovskite-post-perovskite, post-perovskite-B2+cotunnite in CaSiO3, B1-B2 in CaO, cassiterite-pyrite, pyrite-orthorhombic-I, and orthorhombic-I-cotunnite in SnO2. Our results demonstrate a new high-pressure phase sequence of perovskite → post-perovskite → B2 + cotunnite. The post-perovskite transformation occurs at ~12 GPa with ~2.5% volume reduction and then it decomposes into the oxide mixture of B2 CaO and cotunnite SnO2 at ~70 GPa with 8.1% volume reduction. The results also predict a few percent bulk velocity variations across these phase changes.

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