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High-density structures and phase transition in an ionic model of H2O ice

Demontis, Pierfranco and Klein, Michael L. and LeSar, Richard (1989) High-density structures and phase transition in an ionic model of H2O ice. Physical Review. B, Vol. 40 (4), p. 2716-2718. eISSN 1550-235X. Article.

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DOI: 10.1103/PhysRevB.40.2716

Abstract

A self-consistent ionic model of water (protons and O2- ions) has been used to explore the low-temperature, high-pressure properties of ice. Interionic interactions were calculated with the electron-gas model, and the self-consistent changes in the electronic structure of the oxide ions were modeled with Watson spheres. A phase transition is predicted at about 330 GPa from the observed, low-pressure, symmetric hydrogen-bonded cuprite structure to a fully ordered antifluorite structure. The transition pressure is higher than the 100-GPa estimate obtained from a molecular-dynamics study [Phys. Rev. Lett. 60, 2284 (1988)] that employed more approximate potentials.

Item Type:Article
ID Code:373
Status:Published
Refereed:Yes
Uncontrolled Keywords:Water, ionic model, phase transiction
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:The American Physical Society
eISSN:1550-235X
Publisher Policy:Depositato in conformità con la politica di copyright dell'Editore
Deposited On:18 Aug 2009 10:02

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