Computer simulations of iron in magnesium silicate perovskite

Kathleen Wright, Geoffrey D. Price

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

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
Volume16
Issue number12
DOIs
Publication statusPublished - Dec 1989
Externally publishedYes

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perovskite
computer simulation
magnesium
silicates
substitution
silicate
computerized simulation
substitutes
iron
perovskites
partitioning
fold
calculation

Cite this

Wright, Kathleen ; Price, Geoffrey D. / Computer simulations of iron in magnesium silicate perovskite. In: Geophysical Research Letters. 1989 ; Vol. 16, No. 12. pp. 1399-1402.
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Computer simulations of iron in magnesium silicate perovskite. / Wright, Kathleen; Price, Geoffrey D.

In: Geophysical Research Letters, Vol. 16, No. 12, 12.1989, p. 1399-1402.

Research output: Contribution to journalArticle

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