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dc.contributor.authorBurbano, Mario
dc.contributor.authorMarrocchelli, Dario
dc.contributor.authorYildiz, Bilge
dc.contributor.authorNorberg, Stefan T.
dc.contributor.authorHull, Stephen
dc.contributor.authorMadden, Paul A.
dc.contributor.authorWatson, Graeme W.
dc.contributor.authorTuller, Harry L.
dc.date.accessioned2013-08-14T16:50:22Z
dc.date.available2013-08-14T16:50:22Z
dc.date.issued2011-06
dc.date.submitted2011-04
dc.identifier.issn0953-8984
dc.identifier.issn1361-648X
dc.identifier.urihttp://hdl.handle.net/1721.1/79863
dc.descriptionAuthor Manuscript date May 20, 2011en_US
dc.description.abstractIn this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO[subscript 2]. We use a dipole polarizable potential (DIPPIM: the dipole polarizable ion model) and optimize its parameters by fitting them to a series of density functional theory calculations. The resulting potential was tested by calculating a series of fundamental properties for CeO[subscript 2] and by comparing them against experimental values. The values for all the calculated properties (thermal and chemical expansion coefficients, lattice parameters, oxygen migration energies, local crystalline structure and elastic constants) are within 10–15% of the experimental ones, an accuracy comparable to that of ab initio calculations. This result suggests the use of this new potential for reliably predicting atomic scale properties of CeO[subscript 2] in problems where ab initio calculations are not feasible due to their size limitations.en_US
dc.description.sponsorshipSchlumberger-Doll Research Centeren_US
dc.description.sponsorshipNational Science Foundation (U.S.) (TeraGrid Research Allocation TG-DMR110004)en_US
dc.description.sponsorshipNational Science Foundation (U.S.) (TeraGrid Advanced Support Programme Start-Up Allocation TG-DMR100098)en_US
dc.description.sponsorshipNational Science Foundation (U.S.) (TeraGrid Advanced Support Programme Research Allocation TG-DMR110004)en_US
dc.language.isoen_US
dc.publisherIOP Publishingen_US
dc.relation.isversionofhttp://dx.doi.org/10.1088/0953-8984/23/25/255402en_US
dc.rightsCreative Commons Attribution-Noncommercial-Share Alike 3.0en_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/en_US
dc.sourcearXiven_US
dc.titleA dipole polarizable potential for reduced and doped CeO[subscript 2] obtained from first principlesen_US
dc.typeArticleen_US
dc.identifier.citationBurbano, Mario, Dario Marrocchelli, Bilge Yildiz, Harry L Tuller, Stefan T Norberg, Stephen Hull, Paul A Madden, and Graeme W Watson. “A dipole polarizable potential for reduced and doped CeO2 obtained from first principles.” Journal of Physics: Condensed Matter 23, no. 25 (June 29, 2011): 255402.en_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Nuclear Science and Engineeringen_US
dc.contributor.mitauthorMarrocchelli, Darioen_US
dc.contributor.mitauthorYildiz, Bilgeen_US
dc.contributor.mitauthorTuller, Harry L.en_US
dc.relation.journalJournal of Physics: Condensed Matteren_US
dc.eprint.versionAuthor's final manuscripten_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dspace.orderedauthorsBurbano, Mario; Marrocchelli, Dario; Yildiz, Bilge; Tuller, Harry L; Norberg, Stefan T; Hull, Stephen; Madden, Paul A; Watson, Graeme Wen_US
dc.identifier.orcidhttps://orcid.org/0000-0001-8339-3222
dc.identifier.orcidhttps://orcid.org/0000-0002-2688-5666
mit.licenseOPEN_ACCESS_POLICYen_US
mit.metadata.statusComplete


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