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

Lookup NU author(s): Professor Patrick Briddon

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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.

Publication metadata

Author(s): Rosa AL, El-Barbary AA, Heggie MI, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physics and Chemistry of Minerals

Year: 2005

Volume: 32

Issue: 5-6

Pages: 323-331

Print publication date: 01/09/2005

ISSN (print): 0342-1791

ISSN (electronic): 1432-2021

Publisher: Springer

URL: http://dx.doi.org/10.1007/s00269-005-0005-6

DOI: 10.1007/s00269-005-0005-6

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