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High pressure partially ionic phase of water ice

Author

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  • Yanchao Wang

    (State Key Laboratory of Superhard Materials, Jilin University)

  • Hanyu Liu

    (State Key Laboratory of Superhard Materials, Jilin University)

  • Jian Lv

    (State Key Laboratory of Superhard Materials, Jilin University)

  • Li Zhu

    (State Key Laboratory of Superhard Materials, Jilin University)

  • Hui Wang

    (State Key Laboratory of Superhard Materials, Jilin University)

  • Yanming Ma

    (State Key Laboratory of Superhard Materials, Jilin University)

Abstract

Water ice dissociates into a superionic solid at high temperature (>2,000 K) and pressure, where oxygen forms the lattice, but hydrogen diffuses completely. At low temperature, however, the dissociation into an ionic ice of hydronium (H3O)+ hydroxide (OH)− is not expected because of the extremely high energy cost (∼1.5 eV) of proton transfer between H2O molecules. Here we show the pressure-induced formation of a partially ionic phase (monoclinic P21 structure) consisting of coupled alternate layers of (OH)δ− and (H3O)δ+ (δ=0.62) in water ice predicted by particle-swarm optimization structural search at zero temperature and pressures of >14 Mbar. The occurrence of this ionic phase follows the break-up of the typical O–H covalently bonded tetrahedrons in the hydrogen symmetric atomic phases and is originated from the volume reduction favourable for a denser structure packing.

Suggested Citation

  • Yanchao Wang & Hanyu Liu & Jian Lv & Li Zhu & Hui Wang & Yanming Ma, 2011. "High pressure partially ionic phase of water ice," Nature Communications, Nature, vol. 2(1), pages 1-5, September.
    • Handle: RePEc:nat:natcom:v:2:y:2011:i:1:d:10.1038_ncomms1566
    DOI: 10.1038/ncomms1566
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