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

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DOIResolve DOI: http://doi.org/10.1103/PhysRevB.63.104106
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TypeArticle
Journal titlePhys. Rev. B
Physical Review B
Volume63
Issue10
Pages104106–; # of pages: 1
AbstractThe 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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AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences; NRC Institute for Chemical Process and Environmental Technology
Peer reviewedNo
NPARC number12329115
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Record identifier9604556b-b3e8-4f7c-bf34-e7596b6bb23c
Record created2009-09-10
Record modified2016-05-09
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