Computer simulations of iron in magnesium silicate perovskite

Kathleen Wright; Geoffrey D. Price

doi:10.1029/GL016i012p01399

Computer simulations of iron in magnesium silicate perovskite

Kathleen Wright, Geoffrey D. Price

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

11 Citations (Web of Science)

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 language	English
Pages (from-to)	1399-1402
Journal	Geophysical Research Letters
Volume	16
Issue number	12
DOIs	https://doi.org/10.1029/GL016i012p01399
Publication status	Published - Dec 1989
Externally published	Yes

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title = "Computer simulations of iron in magnesium silicate perovskite",

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.",

author = "Kathleen Wright and Price, {Geoffrey D.}",

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AU - Price, Geoffrey D.

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AB - 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.

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DO - 10.1029/GL016i012p01399

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VL - 16

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EP - 1402

JO - Geophysical Research Letters

JF - Geophysical Research Letters

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ER -

Computer simulations of iron in magnesium silicate perovskite

Abstract

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