Journal
PHYSICAL REVIEW B
Volume 84, Issue 22, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.220105
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Funding
- 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
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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.
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