Water-related defects and oxygen diffusion in albite: A computer simulation study

Kate Wright, Robert Freer, C. R.A. Catlow

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

Computer simulation techniques have been used to investigate the energetics of defect formation in Albite and to calculate O and (OH) migration activation energies. We find that the Na Frenkel defect has the lowest formation energy, whilst interstitials associated with impurities are the most favourable O defects. Water can be accommodated in the albite structure as both OH groups and as H2O molecules with solution energy of 0.73 eV and 0.9 eV respectively. The activation energies for O migration is reduced by up to 50% when the O is migrating as part of an (OH) group. In addition, we find a marked diffusional anisotropy for both O and (OH) in albite.

Original languageEnglish
Pages (from-to)161-166
Number of pages6
JournalContributions to Mineralogy and Petrology
Volume125
Issue number2-3
DOIs
Publication statusPublished - 1 Jan 1996
Externally publishedYes

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