High pressure lattice instabilities and structural phase transformations in solids from ab-initio lattice dynamics

摘要

This paper is devoted to some recent applications of density-functional perturbation the-ory to the prediction of lattice instabilities occurring in ionic solids at high pressure. We first briefly review some work aimed at understanding the interplay between shear instabilities and phonon softening in the pressure-induced phase transformations of Cesium halides and hydride. We then report on preliminary results of an attempt of ours to apply similar technique to the long-standing problem of the pressure-induced amorphization of quartz.