New High-Pressure Phases of Ice

Pierfranco Demontis, Richard LeSar, and Michael L. Klein
Phys. Rev. Lett. 60, 2284 – Published 30 May 1988
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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.

  • Received 17 December 1987

DOI:https://doi.org/10.1103/PhysRevLett.60.2284

©1988 American Physical Society

Authors & Affiliations

Pierfranco Demontis*

  • Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104

Richard LeSar

  • Los Alamos National Laboratory, Los Alamos, New Mexico 87545

Michael L. Klein

  • Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104

  • *On leave from Dipartimento di Chimica, Università dí Sassari, Via Vienna 2, I-07100, Sassari, Italy.

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Vol. 60, Iss. 22 — 30 May 1988

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