High Pressure Polymorphism in Silica
- 9 March 1998
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 80 (10) , 2145-2148
- https://doi.org/10.1103/physrevlett.80.2145
Abstract
Fundamental crystal chemistry and first-principles total-energy calculations are used to examine stable and metastable high-pressure silica structures. We find that a large class of energetically competitive phases can be generated from hcp arrays of oxygen with silicon occupying one-half of the octahedral sites. Calculations for specific structures provide an explanation for a number of recent high-pressure results for crystalline silica and allow us to understand the nature of the short- and intermediate-range order in the high-pressure amorphous state.Keywords
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