| DOI | Resolve DOI: https://doi.org/10.1103/PhysRevB.63.104106 |
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| Author | Search for: Klug, D. D.1; Search for: Rousseau, R.1; Search for: Uehara, K.1; Search for: Bernasconi, M.; Search for: Le Page, Y.2; Search for: Tse, J. S.1 |
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| Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
- National Research Council of Canada. NRC Institute for Chemical Process and Environmental Technology
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| Format | Text, Article |
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| 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. |
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| Publication date | 2001-02-15 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 12329115 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 9604556b-b3e8-4f7c-bf34-e7596b6bb23c |
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| Record created | 2009-09-10 |
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| Record modified | 2020-03-27 |
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