期刊
PHYSICAL REVIEW B
卷 84, 期 17, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.174105
关键词
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资金
- Nuclear Energy Advanced Modeling and Simulation (NEAMS) program
- Seaborg Institute at Los Alamos National Laboratory
- National Nuclear Security Administration of the US Department of Energy [DE-AC52-06NA25396]
- European Commission [211690]
- EPSRC [EP/I003320/1]
- Engineering and Physical Sciences Research Council [EP/I003320/1] Funding Source: researchfish
- EPSRC [EP/I003320/1] Funding Source: UKRI
It is well known that Xe, being insoluble in UO(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.
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