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A New Pressure Induced Phase in Silica

Published online by Cambridge University Press:  10 February 2011

J. R. Chelikowsky ,
R. M. Wentzcovitch ,
C. Da Silva  and
N. Binggeli
J. R. Chelikowsky
Affiliation:
Department of Chemical Engineering and Materials Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455, USA
R. M. Wentzcovitch
Affiliation:
Department of Chemical Engineering and Materials Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455, USA
C. Da Silva
Affiliation:
Department of Chemical Engineering and Materials Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455, USA
N. Binggeli
Affiliation:
Institut de Physique Appliquée, Ecole Polytechnique Fédérale de Lausanne, PHB-Ecublens, 1015 Lausanne, Switzerland
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Abstract

We predict a new pressure induced phase for silica via first principles variable-cell-shape molecular dynamics. The structure results from annealing a-quartz at pressures near a phonon instability. The mechanism which produces this new phase is similar to that proposed for structural transitions in silicate melts. The diffraction pattern of the new phase compares favorably with that of the unidentified intermediate crystal phase found in silica near the pressure induced amorphization transformation.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 499: Symposium DD – High Pressure Materials Research , 1997 , 243
Copyright
Copyright © Materials Research Society 1998

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