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 journalArticle

58 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 languageEnglish
Pages (from-to)500-503
Number of pages4
JournalPhysics and Chemistry of Minerals
Volume20
Issue number7
DOIs
Publication statusPublished - 1 Jan 1994
Externally publishedYes

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