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

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

研究成果: Article査読

39 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号201903
ジャーナルApplied Physics Letters
93
20
DOI
出版ステータスPublished - 2008
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(その他)

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