Water under Pressure

Eric Schwegler, Giulia Galli, and François Gygi
Phys. Rev. Lett. 84, 2429 – Published 13 March 2000
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Abstract

Water under pressure is investigated by first principles molecular dynamics, with a focus on the changes in hydrogen bonding and the oxygen network in the nondissociative regime. At a pressure of 10 GPa and a temperature of 600 K, which is close to the freezing point, no appreciable molecular dissociation is observed in the simulations. However, the structure of water is substantially altered from that at ambient conditions. The liquid exhibits a much larger coordination of oxygen atoms, an essential weakening of hydrogen bonding, and sizable changes in the density of electronic states close to the Fermi level. Our results provide new structural data for direct comparison with future experiments.

  • Received 19 May 1999

DOI:https://doi.org/10.1103/PhysRevLett.84.2429

©2000 American Physical Society

Authors & Affiliations

Eric Schwegler, Giulia Galli, and François Gygi

  • Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550

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Vol. 84, Iss. 11 — 13 March 2000

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