Investigation of helium at a Y2Ti2O7 nanocluster embedded in a BCC Fe matrix

Simple item page
dc.contributor.authorDanielson, Thomasen
dc.contributor.authorTea, Ericen
dc.contributor.authorHin, Celineen
dc.contributor.departmentMaterials Science and Engineering (MSE)en
dc.date.accessioned2017-05-01T06:42:18Zen
dc.date.available2017-05-01T06:42:18Zen
dc.date.issued2016-10-18en
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.en
dc.format.extent30128-30134en
dc.format.mimetypeapplication/pdfen
dc.identifierc6cp05233a.pdfen
dc.identifier.doihttps://doi.org/10.1039/c6cp05233aen
dc.identifier.eissn1463-9084en
dc.identifier.issn1463-9076en
dc.identifier.issue43en
dc.identifier.urihttp://hdl.handle.net/10919/77566en
dc.identifier.volume18en
dc.language.isoen_USen
dc.publisherRoyal Society of Chemistryen
dc.relation.ispartofRoyal Society of Chemistry Gold Open Access - 2016en
dc.rightsCreative Commons Attribution-NonCommercial 3.0 Unporteden
dc.rights.holderDanielson, Thomasen
dc.rights.holderTea, Ericen
dc.rights.holderHin, Celineen
dc.rights.urihttp://creativecommons.org/licenses/by-nc/3.0/en
dc.titleInvestigation of helium at a Y2Ti2O7 nanocluster embedded in a BCC Fe matrixen
dc.title.serialPhysical Chemistry Chemical Physicsen
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
c6cp05233a.pdf
Size:
2.38 MB
Format:
Adobe Portable Document Format
Description:
Download

Collections

Scholarly Works, Materials Science and Engineering (MSE)