Document Detail

Tuning oxygen packing in silica by nonhydrostatic pressure.
MedLine Citation:
PMID:  18233227     Owner:  NLM     Status:  PubMed-not-MEDLINE    
The transformation of SiO2 from low pressure tetrahedral phases into denser octahedral phases takes place via the collapse of the oxygen sublattice into a close-packed arrangement. The transition paths and the resulting products are known to be affected by the presence of anisotropic stresses, which are difficult to control, so interpretation of the experimental results is problematic. Based on nonhydrostatic molecular dynamics simulations, we show that the collapse of the oxygen sublattice in the specific case of cristobalite is concomitant with the disappearance of tetrahedral units and that non hydrostatic stresses can be tuned to yield phases with different oxygen close-packed sublattices, including the alpha-PbO2-like phase, for which we provide a microscopic formation path, and phases with a cubic close packing, like anatase, not seen in experiments yet.
Yunfeng Liang; Caetano R Miranda; Sandro Scandolo
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Publication Detail:
Type:  Journal Article     Date:  2007-11-21
Journal Detail:
Title:  Physical review letters     Volume:  99     ISSN:  0031-9007     ISO Abbreviation:  Phys. Rev. Lett.     Publication Date:  2007 Nov 
Date Detail:
Created Date:  2008-01-31     Completed Date:  2008-05-27     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0401141     Medline TA:  Phys Rev Lett     Country:  United States    
Other Details:
Languages:  eng     Pagination:  215504     Citation Subset:  -    
International School for Advanced Studies (SISSA), Trieste, Italy.
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