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Title: Segregation of xenon to dislocations and grain boundaries in uranium dioxide

Abstract

It is well known that Xe, being insoluble in UO{sub 2}, 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 ({Sigma}5 tilt, {Sigma}5 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.

Authors:
; ; ; ; ;  [1]; ;  [2];  [3]
  1. Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
  2. Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom)
  3. Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611 (United States)
Publication Date:
OSTI Identifier:
21596911
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 84; Journal Issue: 17; Other Information: DOI: 10.1103/PhysRevB.84.174105; (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BUBBLES; DEFECTS; GRAIN BOUNDARIES; NUCLEAR FUELS; SCREW DISLOCATIONS; SEGREGATION; STRAINS; URANIUM DIOXIDE; XENON; ACTINIDE COMPOUNDS; CHALCOGENIDES; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; DISLOCATIONS; ELEMENTS; ENERGY SOURCES; FLUIDS; FUELS; GASES; LINE DEFECTS; MATERIALS; MICROSTRUCTURE; NONMETALS; OXIDES; OXYGEN COMPOUNDS; RARE GASES; REACTOR MATERIALS; URANIUM COMPOUNDS; URANIUM OXIDES

Citation Formats

Nerikar, P V, Casillas Trujillo, L A, Andersson, D A, Unal, C, Uberuaga, B P, Stanek, C R, Parfitt, D C, Grimes, R W, and Sinnott, S B. Segregation of xenon to dislocations and grain boundaries in uranium dioxide. United States: N. p., 2011. Web. doi:10.1103/PHYSREVB.84.174105.
Nerikar, P V, Casillas Trujillo, L A, Andersson, D A, Unal, C, Uberuaga, B P, Stanek, C R, Parfitt, D C, Grimes, R W, & Sinnott, S B. Segregation of xenon to dislocations and grain boundaries in uranium dioxide. United States. https://doi.org/10.1103/PHYSREVB.84.174105
Nerikar, P V, Casillas Trujillo, L A, Andersson, D A, Unal, C, Uberuaga, B P, Stanek, C R, Parfitt, D C, Grimes, R W, and Sinnott, S B. 2011. "Segregation of xenon to dislocations and grain boundaries in uranium dioxide". United States. https://doi.org/10.1103/PHYSREVB.84.174105.
@article{osti_21596911,
title = {Segregation of xenon to dislocations and grain boundaries in uranium dioxide},
author = {Nerikar, P V and Casillas Trujillo, L A and Andersson, D A and Unal, C and Uberuaga, B P and Stanek, C R and Parfitt, D C and Grimes, R W and Sinnott, S B},
abstractNote = {It is well known that Xe, being insoluble in UO{sub 2}, 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 ({Sigma}5 tilt, {Sigma}5 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.},
doi = {10.1103/PHYSREVB.84.174105},
url = {https://www.osti.gov/biblio/21596911}, journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 17,
volume = 84,
place = {United States},
year = {Tue Nov 01 00:00:00 EDT 2011},
month = {Tue Nov 01 00:00:00 EDT 2011}
}