Ab initio studies on high pressure phases of ice

Changyol Lee, David Vanderbilt, Kari Laasonen, Roberto Car, M. Parrinello

Research output: Contribution to journalArticle

114 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)462-465
Number of pages4
JournalPhysical review letters
Volume69
Issue number3
DOIs
StatePublished - Jan 1 1992

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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