Ab initio investigation on oxygen defect clusters in U O2+x

Hua Y. Geng, Ying Chen, Yasunori Kaneta, Motoyasu Kinoshita

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39 Citations (Scopus)


Oxygen defect clustering in uranium dioxide had been indicated in powder neutron diffraction measurements, and an empirical clustering mechanism had been proposed to explain the data. However, using first-principles LSDA+U calculations, we find that this empirical model, in fact, cannot work. A more physically reasonable model is proposed based on a thermodynamical competition between point defects and cuboctahedral clusters. This mechanism interprets the puzzled origin of the observed asymmetric interstitial O′ and O″ naturally. It also gives a good and consistent agreement with all available experimental data, except the high occupation of the O″ site.

Original languageEnglish
Article number201903
JournalApplied Physics Letters
Issue number20
Publication statusPublished - 2008


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