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Article
High-density structures and phase transition in an ionic model of H 2 O ice
Physical Review B (1989)
  • P. Demontis
  • M. L. Klein
  • Richard Alan Lesar
Abstract
A self-consistent ionic model of water (protons and O 2- 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.
Publication Date
August 1, 1989
Citation Information
P. Demontis, M. L. Klein and Richard Alan Lesar. "High-density structures and phase transition in an ionic model of H 2 O ice" Physical Review B Vol. 40 Iss. 4 (1989)
Available at: http://works.bepress.com/richard_lesar/25/