Computer Simulations of Iron in Magnesium Silicate Perovskite
نویسنده
چکیده
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 ofFe 2+ for Mg 2+. Substitution f 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.
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تاریخ انتشار 2007