Abstract
The mechanism for the pressure-induced transformation of cristobalite to stishovite and post-stishovite phases has been obtained from constant pressure ab initio molecular dynamics simulations. The cristobalite to stishovite transformation is found to be a two step process where ${\mathrm{SiO}}_{4}$ tetrahedra first rotate followed by a lattice distortion to yield the six-coordinated stishovite structure. Further compression of stishovite yields the ${\mathrm{CaCl}}_{2}$ structure and is followed by another six-coordinated structure with symmetry ${P2}_{1}/n$ (at 11 Mbars) which remains stable to a pressure of about 14 Mbars and then transforms into a nine-coordinated ${P2}_{1}/m$ structure.
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