期刊
PHYSICAL REVIEW B
卷 84, 期 22, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.220105
关键词
-
资金
- US Department of Energy, Basic Energy Sciences, Division of Materials Science and Engineering [DE-AC02-07CH11358]
- NSF [EAR-0757903, EAR-0810272, EAR-1047629, ATM-0426757 (VLab)]
- Division Of Earth Sciences
- Directorate For Geosciences [0810272] Funding Source: National Science Foundation
- Division Of Earth Sciences
- Directorate For Geosciences [1019853] Funding Source: National Science Foundation
We propose three phases of H2O under ultrahigh pressure. Our structural search was performed using an adaptive genetic algorithm which allows an extensive exploration of crystal structure at density functional theory accuracy. The sequence of pressure-induced transitions beyond ice X at 0 K should be ice X -> Pbcm -> Pbca -> Pmc2(1) -> P2(1) -> P2(1)/c phases. Across the Pmc2(1)-P2(1) transition, the coordination number of oxygen increases from 4 to 5 with a significant increase of density. All stable crystalline phases have nonmetallic band structures up to 7 TPa.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据