Defect clusters in wustite,Fe1−xO |
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| Authors: | Alfred B. Anderson Robin W. Grimes Arthur H. Heuer |
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| Affiliation: | Department of Metallurgy and Materials Science, Case Western Reserve University, Cleveland, Ohio 44106 USA |
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| Abstract: | A quantum chemical approach based on predominantly covalent “normalized ion energies” has been developed for estimating structures and energies for defect clusters in quenched nonstoichiometric wustite (Fe1?xO). Small defect clusters of zinc blende structure show special stability over other clusters considered. Of these, either a 13:5 or a 16:7 defect cluster (13 or 16 Fe3+ vacancies and 5 or 7 tetrahedral Fe3+ interstitials) have the proper structure and composition to account for the observed P′ and P″ phases in wustite. |
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| Keywords: | Address correspondence to the Department of Chemistry Case Western Reserve University Cleveland Ohio 44106. |
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