Journal
EARTH AND PLANETARY SCIENCE LETTERS
Volume 253, Issue 1-2, Pages 282-290Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.epsl.2006.10.035
Keywords
ab initio; iron; perovskite; spin transitions; elastic properties; lower mantle
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Funding
- Natural Environment Research Council [NER/O/S/2001/01227] Funding Source: researchfish
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The electronic spin state of iron in perovskites with the chemical composition Mg0.9375Fe0.0625SiO3, Mg0.8750Fe0.1250SiO3 and Mg0.9375Fe0.0625Si0.9375Fe0.0625O3, have been determined at 0 K and various pressures between 40-160 GPa, using ab initio methods. The results indicate that ferric iron exhibits a wide range of spin transition pressures between about 60-160 GPa, while ferrous iron has a much narrower span, between about 130-145 GPa. In general, the lowest spin transition pressures are associated with the most energetically favorable substitution configurations, where iron atoms are closest together. The effect of spin state on calculated elastic properties is found to be small. (c) 2006 Elsevier B.V. All rights reserved.
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