KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/621558
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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.
CitationAkande 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.
SponsorsFruitful 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).
PublisherRoyal Society of Chemistry (RSC)
JournalJ. Mater. Chem. A