Pressure-Induced Structural Changes in Liquid [Formula presented] from [Formula presented] Simulations

Andrea Trave, Paul Tangney, Sandro Scandolo, Alfredo Pasquarello, Roberto Car

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11 Scopus citations


First-principles molecular dynamics simulations at constant pressure have been used to investigate the mechanisms of compression of liquid [Formula presented]. Liquid [Formula presented] is found to become denser than quartz at a pressure of about 6 GPa, in agreement with extrapolations of lower pressure experimental data. The high compressibility of the liquid is traced to medium-range changes in the topology of the atomic network. These changes consist in an increase of network connectivity caused by the pressure-induced appearance of coordination defects.

Original languageEnglish (US)
JournalPhysical review letters
Issue number24
StatePublished - 2002

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


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