New Phases of Water Ice Predicted at Megabar Pressures

被引：84
|
作者：
Militzer, Burkhard [1 ,2 ]
Wilson, Hugh F. [1 ]
机构：
[1] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA
[2] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA
来源：
PHYSICAL REVIEW LETTERS | 2010年 / 105卷 / 19期
基金：
美国国家科学基金会;
关键词：
COMPRESSION; GPA;
D O I：
10.1103/PhysRevLett.105.195701
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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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页数：4
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