The Pressure-induced Ferroelastic Phase-transition of Sio2 Stishovite

Using a newly developed accurate ab initio technique, we study the stability and the lattice dynamics of SiO2 polymorph stishovite as a function of pressure. We observe a ferroelastic phase transition to CaCl2 structure at 64 GPa, driven by a mechanical instability associated with a vanishing shear modulus. Other lattice instabilities due to phonon anomalies are theoretically excluded along with a proposed softening of the B1g phonon mode