Segregation of xenon to dislocations and grain boundaries in uranium dioxide

P. V. Nerikar, D. C. Parfitt, L. A. Casillas Trujillo, D. A. Andersson, C. Unal, S. B. Sinnott, R. W. Grimes, B. P. Uberuaga, C. R. Stanek

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

It is well known that Xe, being insoluble in UO2, segregates to dislocations and grain boundaries (GBs), where bubbles may form resulting in fuel swelling. Less well known is how sensitive this segregation is to the structure of the dislocation or GB. In this work we employ pair potential calculations to examine Xe segregation to dislocations (edge and screw) and several representative grain boundaries (Σ5 tilt, Σ5 twist, and random). Our calculations predict that the segregation trend depends significantly on the type of dislocation or GB. In particular we find that Xe prefers to segregate strongly to the random boundary as compared to the other two boundaries and to the screw dislocation rather than the edge. Furthermore, we observe that neither the volumetric strain nor the electrostatic potential of a site can be used to predict its segregation characteristics. These differences in segregation characteristics are expected to have important consequences for the retention and release of Xe in nuclear fuels. Finally, our results offer general insights into how atomic structure of extended defects influence species segregation.

Original languageEnglish
Article number174105
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume84
Issue number17
DOIs
Publication statusPublished - 9 Nov 2011
Externally publishedYes

Fingerprint

Uranium dioxide
Xenon
dioxides
Dislocations (crystals)
xenon
uranium
Grain boundaries
grain boundaries
Screw dislocations
screw dislocations
Edge dislocations
Nuclear fuels
volumetric strain
Swelling
Electrostatics
nuclear fuels
edge dislocations
atomic structure
swelling
Defects

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Nerikar, P. V., Parfitt, D. C., Casillas Trujillo, L. A., Andersson, D. A., Unal, C., Sinnott, S. B., ... Stanek, C. R. (2011). Segregation of xenon to dislocations and grain boundaries in uranium dioxide. Physical Review B - Condensed Matter and Materials Physics, 84(17), [174105]. https://doi.org/10.1103/PhysRevB.84.174105

Segregation of xenon to dislocations and grain boundaries in uranium dioxide. / Nerikar, P. V.; Parfitt, D. C.; Casillas Trujillo, L. A.; Andersson, D. A.; Unal, C.; Sinnott, S. B.; Grimes, R. W.; Uberuaga, B. P.; Stanek, C. R.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 84, No. 17, 174105, 09.11.2011.

Research output: Contribution to journalArticle

Nerikar, PV, Parfitt, DC, Casillas Trujillo, LA, Andersson, DA, Unal, C, Sinnott, SB, Grimes, RW, Uberuaga, BP & Stanek, CR 2011, 'Segregation of xenon to dislocations and grain boundaries in uranium dioxide' Physical Review B - Condensed Matter and Materials Physics, vol. 84, no. 17, 174105. https://doi.org/10.1103/PhysRevB.84.174105
Nerikar, P. V. ; Parfitt, D. C. ; Casillas Trujillo, L. A. ; Andersson, D. A. ; Unal, C. ; Sinnott, S. B. ; Grimes, R. W. ; Uberuaga, B. P. ; Stanek, C. R. / Segregation of xenon to dislocations and grain boundaries in uranium dioxide. In: Physical Review B - Condensed Matter and Materials Physics. 2011 ; Vol. 84, No. 17.
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