The stabilities of selected fission products are investigated as a function of stoichiometry in uranium oxide. The approach is density functional theory (DFT) that is used to calculate the incorporation and solution energies of solid and gaseous fission products at the anion and cation vacancy sites, at the divacancy, and at the bound Schottky defect. In general, higher charge defects are predicted to be more soluble in the fuel matrix and the solubility of fission products increases as the hyperstoichiometry increases. The solubility of fission product oxides is also explored and the results compared to experimental findings. The clustering of fission products within the uranium oxide lattice provide insight into the formation of metallic inclusions.
Susan B. Sinnott is a Professor Materials Science and Engineering at the University of Florida. She received her Ph.D. in Physical Chemistry from Iowa State University and was a National Research Council Postdoctoral Associate at the Naval Research Laboratory. She was on the faculty at the University of Kentucky before moving to the University of Florida in 2000. Susan is a Fellow of the American Ceramic Society, the American Association for the Advancement of Science, and American Vacuum Society and is a Divisional Associated Editor for Physical Review Letters, on the advisory board for Physics Today, and is on the Editorial Boards of Current Opinion in Solid State and Materials Science and the Journal of Physics: Condensed Matter. She has published over 150 refereed technical papers in the area of computational materials science and engineering.
In conjunction with Pankaj Nerikar (IBM, India), Minki Hong, James S. Tulenko, Simon R. Phillpot (Department of Materials Science and Engineering, University of Florida), Taku Watanabe (Department of Chemical Engineering, Georgia Tech), Blas P. Uberuaga, Chris Stanek (Los Alamos National Laboratory).
This work was funded by the DOE
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