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dc.contributor.authorDanielson, Thomas
dc.contributor.authorTea, Eric
dc.contributor.authorHin, Celine
dc.date.accessioned2017-05-01T06:42:18Z
dc.date.available2017-05-01T06:42:18Z
dc.date.issued2016-10-18
dc.identifierc6cp05233a.pdf
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/10919/77566
dc.description.abstractNanostructured ferritic alloys (NFAs) are prime candidates for structural and first wall components of fission and fusion reactors. The main reason for this is their ability to effectively withstand high concentrations of the transmutation product helium. A high number density of oxide nanoclusters dispersed throughout a BCC Fe matrix act as trapping sites for helium and prevent its eventual delivery to high risk nucleation sites. The current study uses density functional theory to investigate the helium trapping mechanisms at the boundary between BCC iron and Y2Ti2O7, a common stoichiometry of the oxide nanoclusters in NFAs. The investigation is carried out on a structure matched oxide nanocluster that is embedded within a BCC Fe supercell. Investigation of the electronic structure and a mapping of the potential energy landscape reveals that the localized iono-covalent bonds present within the oxides create a potential energy-well within the metallically bonded BCC Fe matrix, so that trapping of helium at the oxide nanocluster is thermodynamically and kinetically favorable.
dc.format.extent30128-30134
dc.format.mimetypeapplication/pdf
dc.language.isoen_US
dc.publisherRoyal Society of Chemistry
dc.relation.ispartofRoyal Society of Chemistry Gold Open Access - 2016
dc.rightsCreative Commons Attribution-NonCommercial 3.0 Unporteden
dc.rights.urihttp://creativecommons.org/licenses/by-nc/3.0/en
dc.titleInvestigation of helium at a Y2Ti2O7 nanocluster embedded in a BCC Fe matrix
dc.typeArticle - Refereed
dc.rights.holderDanielson, Thomasen
dc.rights.holderTea, Ericen
dc.rights.holderHin, Celineen
dc.contributor.departmentMaterials Science and Engineering (MSE)en_US
dc.title.serialPhysical Chemistry Chemical Physics
dc.identifier.doihttps://doi.org/10.1039/c6cp05233a
dc.identifier.volume18
dc.identifier.issue43
dc.type.dcmitypeText
dc.identifier.eissn1463-9084


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