High pressure partially ionic phase of water ice

Yanchao Wang, Hanyu Liu, Jian Lv, Li Zhu, Hui Wang and Yanming Ma ()
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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

Nature Communications, 2011, vol. 2, issue 1, 1-5

Abstract: 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.

Date: 2011
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DOI: 10.1038/ncomms1566

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