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

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

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

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
Volume63
Issue number10
Publication statusPublished - 2001

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stishovite
Silicon Dioxide
phase transformations
Molecular dynamics
Phase transitions
molecular dynamics
tetrahedrons
Computer simulation
symmetry
simulation

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Klug, D. D., Rousseau, R., Uehara, K., Bernasconi, M., Le Page, Y., & Tse, J. S. (2001). Ab initio molecular dynamics study of the pressure-induced phase transformations in cristobalite. Physical Review B - Condensed Matter and Materials Physics, 63(10), 1041061-1041065. [104106].

Ab initio molecular dynamics study of the pressure-induced phase transformations in cristobalite. / Klug, D. D.; Rousseau, Roger; Uehara, K.; Bernasconi, M.; Le Page, Y.; Tse, J. S.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 63, No. 10, 104106, 2001, p. 1041061-1041065.

Research output: Contribution to journalArticle

Klug, DD, Rousseau, R, Uehara, K, Bernasconi, M, Le Page, Y & Tse, JS 2001, 'Ab initio molecular dynamics study of the pressure-induced phase transformations in cristobalite', Physical Review B - Condensed Matter and Materials Physics, vol. 63, no. 10, 104106, pp. 1041061-1041065.
Klug, D. D. ; Rousseau, Roger ; Uehara, K. ; Bernasconi, M. ; Le Page, Y. ; Tse, J. S. / Ab initio molecular dynamics study of the pressure-induced phase transformations in cristobalite. In: Physical Review B - Condensed Matter and Materials Physics. 2001 ; Vol. 63, No. 10. pp. 1041061-1041065.
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