The energetics and structure of the hydrogarnet defect in grossular: A computer simulation study

Kate Wright; R. Freer; C. R.A. Catlow

doi:10.1007/BF00203220

The energetics and structure of the hydrogarnet defect in grossular: A computer simulation study

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

Research output: Contribution to journal › Article › peer-review

62 Citations (Scopus)

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.

Original language	English
Pages (from-to)	500-503
Number of pages	4
Journal	Physics and Chemistry of Minerals
Volume	20
Issue number	7
DOIs	https://doi.org/10.1007/BF00203220
Publication status	Published - 1 Jan 1994
Externally published	Yes

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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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N2 - 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.

AB - 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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The energetics and structure of the hydrogarnet defect in grossular: A computer simulation study

Abstract

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