Computer simulations of iron in magnesium silicate perovskite

Kathleen Wright, Geoffrey D. Price

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We use atomistic computer simulation techniques to investigate the site partitioning of iron in (Mg,Fe)SiO3 perovskites. Our calculations predict that the most energetically favourable reaction for iron substitution will be a direct exchange of Fe2+ for Mg2+. Substitution of Fe into the octahedral site and Si into the 8–12 fold coordinated site, as proposed by Jackson et al. [1987], is predicted to be extremely unlikely. Copyright 1989 by the American Geophysical Union.
Original languageEnglish
Pages (from-to)1399-1402
JournalGeophysical Research Letters
Issue number12
Publication statusPublished - Dec 1989
Externally publishedYes

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