Computer simulations of iron in magnesium silicate perovskite

Physics

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Computerized Simulation, Earth Mantle, Iron, Magnesium Compounds, Perovskites, Silicates, Abundance, Metal Ions, Single Crystals

Scientific paper

Atomistic computer simulation techniques are used to study site partitioning of iron in (Mg,Fe)SiO2 perovskites. The calculations predict that the most energetically favorable reaction for iron substitution is the direct exchange of Fe(2+) for Mg(2+). It is concluded that the substitution of Fe into the octahedral site and Si into the 8-12 fold coordinated site (Jackson et al., 1987) is unlikely.

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