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dc.contributor.authorYoussef, Mostafa
dc.contributor.authorYildiz, Bilge
dc.date.accessioned2014-04-09T18:34:11Z
dc.date.available2014-04-09T18:34:11Z
dc.date.issued2014-01
dc.date.submitted2013-08
dc.identifier.issn1098-0121
dc.identifier.issn1550-235X
dc.identifier.urihttp://hdl.handle.net/1721.1/86083
dc.description.abstractTheoretical prediction of self-diffusion in a metal oxide in a wide range of thermodynamic conditions has been a long-standing challenge. Here, we establish that combining the formation free energies and migration barriers of all charged oxygen defects as calculated by density functional theory, within the random-walk diffusion theory framework, is a viable approach to predicting oxygen self-diffusion in metal oxides. We demonstrate this approach on tetragonal ZrO2 by calculating oxygen self-diffusivity as a function of temperature and oxygen partial pressure or, alternatively, temperature and off-stoichiometry. Arrhenius analysis on the isobaric (or constant off-stoichiometry) self-diffusivities yields a spectrum of effective activation barriers and prefactors. This provides reconciliation for the wide scatter in the experimentally determined activation barriers and prefactors for many oxides.en_US
dc.description.sponsorshipUnited States. Dept. of Energy (Contract No. DE-AC05-00OR22725)en_US
dc.description.sponsorshipNational Science Foundation (U.S.) (XSEDE Science Gateways program, research allocation (TG-DMR120025))en_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.89.024105en_US
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.en_US
dc.sourceAmerican Physical Societyen_US
dc.titlePredicting self-diffusion in metal oxides from first principles: The case of oxygen in tetragonal ZrO₂en_US
dc.typeArticleen_US
dc.identifier.citationYoussef, Mostafa, and Bilge Yildiz. "Predicting self-diffusion in metal oxides from first principles: The case of oxygen in tetragonal ZrO₂." Physical Review B 89 (16 January 2014): 024105. ©2014 American Physical Society.en_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Nuclear Science and Engineeringen_US
dc.contributor.mitauthorYoussef, Mostafaen_US
dc.contributor.mitauthorYildiz, Bilgeen_US
dc.relation.journalPhysical Review Ben_US
dc.eprint.versionFinal published versionen_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dc.date.updated2014-04-08T21:15:15Z
dc.language.rfc3066en
dc.rights.holderAmerican Physical Society
dspace.orderedauthorsYoussef, Mostafa; Yildiz, Bilgeen_US
dc.identifier.orcidhttps://orcid.org/0000-0001-8966-4169
dc.identifier.orcidhttps://orcid.org/0000-0002-2688-5666
mit.licensePUBLISHER_POLICYen_US


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