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High Pressure Lattice Instabilities and Structural Phase Transformations in Solids from Ab-Initio Lattice Dynamics

Published online by Cambridge University Press:  10 February 2011

Stefano Baroni  and
Paolo Giannozzi
Stefano Baroni
Affiliation:
Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy Centre Européen de Calcul Atomique et Moléculaire, Lyon, France
Paolo Giannozzi
Affiliation:
Istituto Nazionale per la Fisica della Materia, Italy Scuola Normale Superiore, Pisa, Italy
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Abstract

This paper is devoted to some recent applications of density-functional perturbation theory 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 techniques to the long-standing problem of the pressure-induced amorphization of quartz.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 499: Symposium DD – High Pressure Materials Research , 1997 , 233
Copyright
Copyright © Materials Research Society 1998

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References

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