Transformation pathways of silica under high pressure
- 5 November 2006
- journal article
- Published by Springer Science and Business Media LLC in Nature Materials
- Vol. 5 (12), 977-981
- https://doi.org/10.1038/nmat1760
Abstract
Concurrent molecular dynamics simulations and ab initio calculations show that densification of silica under pressure follows a ubiquitous two-stage mechanism. First, anions form a close-packed sub-lattice, governed by the strong repulsion between them. Next, cations redistribute onto the interstices. In cristobalite silica, the first stage is manifest by the formation of a metastable phase, which was observed experimentally a decade ago, but never indexed due to ambiguous diffraction patterns. Our simulations conclusively reveal its structure and its role in the densification of silica.Comment: 14 pages, 4 figureKeywords
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