High pressure partially ionic phase of water ice

Yanchao Wang; Hanyu Liu; Jian Lv; Li Zhu; Hui Wang; Yanming Ma

doi:10.1038/ncomms1566

High pressure partially ionic phase of water ice

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

Research output: Contribution to journal › Article › peer-review

214 Scopus citations

Abstract

Water ice dissociates into a superionic solid at high temperature (>2,000K) 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 (-1.5eV) 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.

Original language	English (US)
Article number	563
Journal	Nature communications
Volume	2
Issue number	1
DOIs	https://doi.org/10.1038/ncomms1566
State	Published - 2011
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Chemistry
General Biochemistry, Genetics and Molecular Biology
General Physics and Astronomy

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abstract = "Water ice dissociates into a superionic solid at high temperature (>2,000K) 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 (-1.5eV) 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.",

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T1 - High pressure partially ionic phase of water ice

AU - Wang, Yanchao

AU - Liu, Hanyu

AU - Lv, Jian

AU - Zhu, Li

AU - Wang, Hui

AU - Ma, Yanming

PY - 2011

Y1 - 2011

N2 - Water ice dissociates into a superionic solid at high temperature (>2,000K) 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 (-1.5eV) 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.

AB - Water ice dissociates into a superionic solid at high temperature (>2,000K) 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 (-1.5eV) 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.

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High pressure partially ionic phase of water ice

Abstract

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