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• W1982611539 abstract "Determination of the local configuration of interacting defects in a crystalline, periodic solid is problematic because defects typically do not have a long-range periodicity. Uranium dioxide, the primary fuel for fission reactors, exists in hyperstoichiometric form, UO2+x. Those excess oxygen atoms occur as interstitial defects and these defects are not random but rather partially ordered. The widely-accepted model to date, the Willis cluster based on neutron diffraction, cannot be reconciled with the first-principles molecular dynamics simulations present here. We demonstrate that the Willis cluster is a fair representation of the numerical ratio of different interstitial O atoms; however, the model does not represent the actual local configuration. The simulations show that the average structure of UO2+x involves a combination of defect structures including split di-interstitial, di-interstitial, mono-interstitial and the Willis cluster and the latter is a transition state that provides for the fast diffusion of the defect cluster. The results provide new insights in differentiating the average structure from the local configuration of defects in a solid and the transport properties of UO2+x." @default.
• W1982611539 created "2016-06-24" @default.
• W1982611539 creator A5023338102 @default.
• W1982611539 creator A5038323009 @default.
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• W1982611539 date "2014-03-19" @default.
• W1982611539 modified "2023-10-14" @default.
• W1982611539 title "Average structure and local configuration of excess oxygen in UO2+x" @default.
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• W1982611539 doi "https://doi.org/10.1038/srep04216" @default.
• W1982611539 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3958918" @default.
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• W1982611539 hasPublicationYear "2014" @default.
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