Pressure-induced structural changes in liquid SiO2 from ab initio simulations

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

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Abstract

The pressure-induced structural changes in liquid SiO2 from Ab Initio simulations were discussed. It was found that the liquid SiO2 became denser than quartz at a pressure of about 6 GPa in agreement with extrapolations of lower pressure experimental data. The analysis showed that the changes consist in an increase of network connectivity caused by the pressure-induced appearance of coordination defects.

Original languageEnglish (US)
Pages (from-to)2455041-2455044
Number of pages4
JournalPhysical review letters
Volume89
Issue number24
StatePublished - Dec 9 2002

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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    Trave, A., Tangney, P., Scandolo, S., Pasquarello, A., & Car, R. (2002). Pressure-induced structural changes in liquid SiO2 from ab initio simulations. Physical review letters, 89(24), 2455041-2455044.