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Physical Review Letters
Article . 1992 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
Data sources: Crossref
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Ab initiostudies on high pressure phases of ice

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

Ab initiostudies on high pressure phases of ice

Abstract

The pressure-induced transition of ${\mathrm{H}}_{2}$O 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.

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Switzerland
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Keywords

500.2, ddc: ddc:500.2

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Powered by OpenAIRE graph
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
143
Top 10%
Top 1%
Top 1%
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