Reactions of water molecules in silica-based network glasses

I. G. Batyrev, B. Tuttle, D. M. Fleetwood, R. D. Schrimpf, L. Tsetseris, S. T. Pantelides

Research output: Contribution to journalArticlepeer-review

40 Scopus citations

Abstract

Given that H2O dissolves minimally in quartz, the mechanism for the ubiquitous dissolution of H2O in silica glasses has been a long-standing puzzle. We report first-principles calculations in prototype silica glass networks and identify the ring topologies that allow the exothermic dissolution of H2O as geminate Si-O-H groups. The topological constraints of these reactions explain both the observed saturation of Si-O-H concentrations and the observed increase in the average Si-Si distance. In addition, calculations of H2O and Si-O-H dissociation account for the observed response to radiation by wet thermally grown SiO2.

Original languageEnglish (US)
Article number105503
JournalPhysical Review Letters
Volume100
Issue number10
DOIs
StatePublished - Mar 13 2008

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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