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

✍ Scribed by A. L. Rosa; A. A. El-Barbary; M. I. Heggie; P. R. Briddon

Publisher
Springer-Verlag
Year
2005
Tongue
English
Weight
437 KB
Volume
32
Category
Article
ISSN
0342-1791

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Ab initio LDF theory has been used to study the structure of the hydrogarnet defect in c~-quartz. The predicted structure is in good agreement with the available experimental data. The techniques employed also yield a good model for the structure of a:quartz, giving an average Si-O bond length of 1.