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Computer simulations of iron in magnesium silicate perovskite
Author(s) -
Wright Kate,
Price Geoffrey D.
Publication year - 1989
Publication title -
geophysical research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.007
H-Index - 273
eISSN - 1944-8007
pISSN - 0094-8276
DOI - 10.1029/gl016i012p01399
Subject(s) - silicate , octahedron , magnesium , substitution (logic) , perovskite (structure) , crystallography , materials science , mineralogy , inorganic chemistry , chemistry , chemical physics , crystal structure , metallurgy , computer science , organic chemistry , programming language
We use atomistic computer simulation techniques to investigate the site partitioning of iron in (Mg,Fe)SiO 3 perovskites. Our calculations predict that the most energetically favourable reaction for iron substitution will be a direct exchange of Fe 2+ for Mg 2+ . 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.