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    Intrinsic defect processes and O migration in PrBa(Co/Fe)2O5.5

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    Type
    Article
    Authors
    Salawu, Omotayo Akande cc
    Boulfrad, Samir
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2016
    Permanent link to this record
    http://hdl.handle.net/10754/621558
    
    Metadata
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    Abstract
    © 2016 The Royal Society of Chemistry. New mixed ion-electron conductors are desired to lower the operating temperature of solid oxide fuel cells. The O Frenkel energy and migration of O ions in PrBa(Co/Fe)2O5.5 are studied for this purpose by density functional theory. The electronic structure and charge redistribution during defect formation are analyzed. We demonstrate that Co → Fe substitution strongly affects the formation of defects and consequently the O migration. The low O Frenkel energy points to a high concentration of O vacancies. The migration of the O ions shows a distinct anisotropy.
    Citation
    Akande SO, Boulfrad S, Schwingenschlögl U (2016) Intrinsic defect processes and O migration in PrBa(Co/Fe)2O5.5. J Mater Chem A 4: 3560–3564. Available: http://dx.doi.org/10.1039/c5ta06858d.
    Sponsors
    Fruitful discussions with S. Skinner and E. Traversa are gratefully acknowledged. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    J. Mater. Chem. A
    DOI
    10.1039/c5ta06858d
    ae974a485f413a2113503eed53cd6c53
    10.1039/c5ta06858d
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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