Ultrahigh-pressure phases of H 2O ice predicted using an adaptive genetic algorithm

Min Ji, Koichiro Umemoto, Cai Zhuang Wang, Kai Ming Ho, Renata M Wentzcovitch

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77 Scopus citations


We propose three phases of H 2O 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.

Original languageEnglish (US)
Article number220105
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number22
StatePublished - Dec 13 2011


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