New Phases of Water Ice Predicted at Megabar Pressures
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Abstract
Based on density functional calculations we predict water ice to attain two new crystal structures with Pbca and Cmcm symmetry at 7.6 and 15.5 Mbar, respectively. The known high-pressure ice phases VII, VIII, X, and Pbcm as well as the Pbca phase are all insulating and composed of two interpenetrating hydrogen bonded networks, but the Cmcm structure is metallic and consists of corrugated sheets of H and O atoms. The H atoms are squeezed into octahedral positions between next-nearest O atoms while they occupy tetrahedral positions between nearest O atoms in the ice X, Pbcm, and Pbca phases.
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Publication:
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Physical Review Letters
Pub Date:
- November 2010 DOI:
- arXiv:
- arXiv:1009.4722 Bibcode:
- 2010PhRvL.105s5701M Keywords:
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- 64.70.K-;
- 61.50.Ah;
- 62.50.-p;
- 96.15.Nd;
- Solid-solid transitions;
- Theory of crystal structure crystal symmetry;
- calculations and modeling;
- High-pressure effects in solids and liquids;
- Interiors;
- Condensed Matter - Materials Science
E-Print:
- submitted to Physical Review Letters on Jan 25, 2010