Ab initio molecular dynamics study of the pressure-induced phase transformations in cristobalite

D. D. Klug, R. Rousseau, K. Uehara, M. Bernasconi, Y. Le Page, J. S. Tse

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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 SiO4 tetrahedra first rotate followed by a lattice distortion to yield the six-coordinated stishovite structure. Further compression of stishovite yields the CaCl2 structure and is followed by another six-coordinated structure with symmetry P21/n (at 11 Mbars) which remains stable to a pressure of about 14 Mbars and then transforms into a nine-coordinated P21/m structure.

Original languageEnglish
Article number104106
Pages (from-to)1041061-1041065
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number10
Publication statusPublished - Jan 1 2001


ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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