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Structural and thermodynamic properties of water related defects in α-quartz

Rosa, AL, El-Barbary, AA, Heggie, MI and Briddon, PR (2005) Structural and thermodynamic properties of water related defects in α-quartz Physics and Chemistry of Minerals, 32 (5-6). pp. 323-331.

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Abstract

We have investigated the atomic geometries and thermodynamic properties of water related defects in α-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 α-quartz. © Springer-Verlag 2005.

Item Type: Article
Authors :
NameEmailORCID
Rosa, ALUNSPECIFIEDUNSPECIFIED
El-Barbary, AAUNSPECIFIEDUNSPECIFIED
Heggie, MIm.heggie@surrey.ac.ukUNSPECIFIED
Briddon, PRUNSPECIFIEDUNSPECIFIED
Date : 1 September 2005
Identification Number : https://doi.org/10.1007/s00269-005-0005-6
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 12:42
Last Modified : 17 May 2017 12:42
URI: http://epubs.surrey.ac.uk/id/eprint/836423

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