TY - JOUR
T1 - Segregation of ruthenium to edge dislocations in uranium dioxide
AU - Goyal, Anuj
AU - Rudzik, Thomas
AU - Deng, Bowen
AU - Hong, Minki
AU - Chernatynskiy, Aleksandr
AU - Sinnott, Susan B.
AU - Phillpot, Simon R.
N1 - Funding Information:
This work was supported by the DOE-NE Nuclear Energy University Program 10-2258 and by the DOE-NE Advanced Modeling and Simulation (NEAMS) Program, and FUELS: Integrated Performance and Safety Code (IPSC) Project.
PY - 2013
Y1 - 2013
N2 - Atomic-level simulation methods are used to determine the interaction of a metallic fission product, Ru4+, with the core of a o/2〈1 1 0〉{1 1 0} and ao/2〈1 1 0〉{0 0 1} edge dislocations in UO2, experimentally the most active slip systems. Specifically, the segregation behavior of Ru4+ is examined at the cationic substitution site; comparisons are made with both continuum-elastic results and with the results of atomistic simulations on strained single crystals. The results on strained single crystals suggest that segregation behavior is a strong function of the elastic strain field around the detailed atomic structure at the dislocation core. Furthermore, the segregation is affected by the orientation of the dislocation and electrostatic interactions at the atomic defect site.
AB - Atomic-level simulation methods are used to determine the interaction of a metallic fission product, Ru4+, with the core of a o/2〈1 1 0〉{1 1 0} and ao/2〈1 1 0〉{0 0 1} edge dislocations in UO2, experimentally the most active slip systems. Specifically, the segregation behavior of Ru4+ is examined at the cationic substitution site; comparisons are made with both continuum-elastic results and with the results of atomistic simulations on strained single crystals. The results on strained single crystals suggest that segregation behavior is a strong function of the elastic strain field around the detailed atomic structure at the dislocation core. Furthermore, the segregation is affected by the orientation of the dislocation and electrostatic interactions at the atomic defect site.
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U2 - 10.1016/j.jnucmat.2013.05.031
DO - 10.1016/j.jnucmat.2013.05.031
M3 - Article
AN - SCOPUS:84879120938
VL - 441
SP - 96
EP - 102
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
SN - 0022-3115
IS - 1-3
ER -