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.
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Received: 15 September 1995 / Accepted: 29 April 1996
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Wright, K., Freer, R. & Catlow, C. Water-related defects and oxygen diffusion in albite: a computer simulation study. Contrib Mineral Petrol 125, 161–166 (1996). https://doi.org/10.1007/s004100050213
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DOI: https://doi.org/10.1007/s004100050213