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Structural and thermodynamic properties of water related defects in a-quartz
journal contribution
posted on 2023-06-08, 09:04 authored by A L Rosa, A A El-Barbary, M I Heggie, P R BriddonWe have investigated the atomic geometries and thermodynamic properties of water related defects in a-quartz using first-principles calculation. We confirm that the (OH)4 group is thermodynamically most stable and aggregates to form platelets in the form of microcracks with hydrolysed surfaces. We also examine other forms of defects which can be accessible out of equilibrium at high temperature. Finally, we discuss the consequences of our results for the hydrolytic weakening of a-quartz.
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Publication status
- Published
Journal
Physics and Chemistry of MineralsISSN
03421791Publisher
SpringerExternal DOI
Issue
5-6Volume
32Page range
323-331Department affiliated with
- Chemistry Publications
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- No
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- Yes
Legacy Posted Date
2012-02-06Usage metrics
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