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 language | English (US) |
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Pages (from-to) | 462-465 |
Number of pages | 4 |
Journal | Physical review letters |
Volume | 69 |
Issue number | 3 |
DOIs | |
State | Published - 1992 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy