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Scientific article
English

Ab initio Studies on High Pressure Phases of Ice

Published inPhysical Review Letters, vol. 69, no. 3, p. 462-465
Publication date1992
Abstract

The pressure-induced transition of H₂O into the ice X phase, characterized by symmetric hydrogen bonding, is studied using ab initio molecular dynamics combined with ultrasoft pseudopotentials. A good description of the hydrogen bond is obtained only after gradient corrections to the local-density approximation are included. The transition into ice X is predicted at 49 GPa, in good agreement with experiment, when proton quantum fluctuations are treated within mean-field theory. Molecular-dynamics simulations show that a mode-softening description of the transition is appropriate.

Citation (ISO format)
LEE, Changyol et al. <i>Ab initio</i> Studies on High Pressure Phases of Ice. In: Physical Review Letters, 1992, vol. 69, n° 3, p. 462–465. doi: 10.1103/PhysRevLett.69.462
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ISSN of the journal0031-9007
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