An ionic model has been used in conjunction with classical constant-pressure molecular-dynamics calculations to explore the properties of possible high-pressure phases of ice. Around 100 GPa, the model is found to convert from the symmetric hydrogen-bonded cuprite structure (ice X) to a fully ordered antifluorite structure. On heating, the new phase, ice XI, becomes a fast-ion proton conductor.
New high-pressure phases of ice / Lesar, Richard; Klein, Michael L.; Demontis, Pierfranco. - 60:22(1988), pp. 2284-2287. [10.1103/PhysRevLett.60.2284]
New high-pressure phases of ice
Demontis, Pierfranco
1988-01-01
Abstract
An ionic model has been used in conjunction with classical constant-pressure molecular-dynamics calculations to explore the properties of possible high-pressure phases of ice. Around 100 GPa, the model is found to convert from the symmetric hydrogen-bonded cuprite structure (ice X) to a fully ordered antifluorite structure. On heating, the new phase, ice XI, becomes a fast-ion proton conductor.File in questo prodotto:
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