Ab initio investigation on oxygen defect clusters in UO2+x

Details Ab initio investigation on oxygen defect clusters in UO2+x Ab initio investigation on oxygen defect clusters in UO2+x

2008-06-11

arxiv.org/abs/0806.1793v2

Appl. Phys. Lett. 93, 201903 (2008)

Physics

Condensed Matter

Materials Science

4 pages, 3 figures, title changed

Scientific paper

10.1063/1.3035846

By first-principles LSDA+U calculations, we revealed that the current physical picture of defective uranium dioxide suggested solely by neutron diffraction analysis is unsatisfactory. An understanding based on quantum theory has been established as a thermodynamical competition among point defects and cuboctahedral cluster, which naturally interprets the puzzled origin of the asymmetric O' and O'' interstitials. It also gives a clear and consistent agreement with most available experimental data. Unfortunately, the observed high occupation of O'' site cannot be accounted for in this picture and is still a challenge for theoretical simulations.

Affiliated with

Also associated with

No associations

Rating

Ab initio investigation on oxygen defect clusters in UO2+x does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Ab initio investigation on oxygen defect clusters in UO2+x, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Ab initio investigation on oxygen defect clusters in UO2+x will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-264724