The energetics and structure of the hydrogarnet defect in grossular: A computer simulation study |
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| Authors: | Kate Wright R Freer C R A Catlow |
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| Institution: | 1. Materials Science Centre, University of Manchester and UMIST, Grosvenor Street, M1 7HS, Manchester, UK
2. The Royal Institution of Great Britain, Albemarle Street, W1X 4BS, London, UK
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| Abstract: | We have used computer simulation methods to model the structure and energetics of the hydrogarnet defect in grossular. The predicted structure is in good agreement with experimental data. The calculated energy for the reaction of water with grossular to form the hydrogarnet defect is 1.02 Ev (98 kJ mol-1). This low energy of reaction suggests that such defects will be common in garnets where they could play an important role in effecting processes such as atomic transport. |
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