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Ab initio investigation on oxygen defect clusters in
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10.1063/1.3035846
/content/aip/journal/apl/93/20/10.1063/1.3035846
http://aip.metastore.ingenta.com/content/aip/journal/apl/93/20/10.1063/1.3035846

Figures

Image of FIG. 1.
FIG. 1.

Relaxation process of a Willis 2:2:2 cluster (a) to a split interstitial (b). Each cube indicates an oxygen cage and the arrows point to the atomic relaxation directions. In (a), the top interstitial moves to annihilate the nearest vacancy , and the two interstitials relax downwards to their nearby sites.

Image of FIG. 2.
FIG. 2.

Defect concentrations of point oxygen interstitial, uranium vacancy, COT-o, and clusters at . All other components are negligible.

Image of FIG. 3.
FIG. 3.

Pseudophase diagram of oxygen interstitials in , where the hatched area marks the region in which the neutron diffraction measurements had been performed.

Tables

Generic image for table
Table I.

First-principles results for oxygen defect clusters in : is the defect induced volume change per fluorite cubic cell; , , and are the overall defect formation energy, formation energy per excess oxygen, and formation energy per oxygen Frenkel pair, respectively.

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/content/aip/journal/apl/93/20/10.1063/1.3035846
2008-11-19
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio investigation on oxygen defect clusters in UO2+x
http://aip.metastore.ingenta.com/content/aip/journal/apl/93/20/10.1063/1.3035846
10.1063/1.3035846
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