Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels

By Susan Sinnott

Materials Science and Engineering, University of Florida, Gainesville, FL

Published on

Abstract

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.

Bio

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.

Credits

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

Sponsored by

Materials Engineering Seminar

Cite this work

Researchers should cite this work as follows:

  • Susan Sinnott (2012), "Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels," https://nanohub.org/resources/13094.

    BibTex | EndNote

Time

Location

ARMS 1010, Purdue University, West Lafayette, IN

Tags

Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels
  • Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels 1. Computational Investigation of… 17.2
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  • Summary of Sinnott Research Activities 2. Summary of Sinnott Research Ac… 176.26666666666668
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  • Background 3. Background 290.96666666666664
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  • Objectives 4. Objectives 401.36666666666667
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  • Time and Length Scale of Radiation Modeling 5. Time and Length Scale of Radia… 462.1
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  • Density Functional Theory (DFT) 6. Density Functional Theory (DFT… 543.93333333333328
    00:00/00:00
  • Empirical Potential Approach 7. Empirical Potential Approach 671.76666666666665
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  • Motivation 8. Motivation 780.2
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  • Bulk UO2 Lattice Parameter 9. Bulk UO2 Lattice Parameter 822.36666666666667
    00:00/00:00
  • Electronic Structure of Bulk UO2 10. Electronic Structure of Bulk U… 872.06666666666672
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  • Predicted and Observed Phase Order for Bulk U 11. Predicted and Observed Phase O… 936.86666666666667
    00:00/00:00
  • Combined DFT and Thermodynamic Calculations 12. Combined DFT and Thermodynamic… 982.93333333333328
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  • Empirically Predicted Defect Formation Energy 13. Empirically Predicted Defect F… 1172.4
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  • DFT+U Approach: Defect Formation Energy 14. DFT+U Approach: Defect Formati… 1259.5333333333333
    00:00/00:00
  • Effect of Temperature 15. Effect of Temperature 1335.1333333333334
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  • Effect of Partial Pressure of O2 16. Effect of Partial Pressure of … 1392.4333333333334
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  • Effect of Variable Charge States 17. Effect of Variable Charge Stat… 1444.6666666666667
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  • Effect of Charge: Point Defects 18. Effect of Charge: Point Defect… 1492.4
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  • Effect of Charge: Defect Complex 19. Effect of Charge: Defect Compl… 1556.1
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  • Detrimental effects of fission products (FPs) 20. Detrimental effects of fission… 1610.9
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  • Methodology 21. Methodology 1648.1
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  • Incorporation Energy 22. Incorporation Energy 1730.9666666666667
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  • Result: Incorporation Energy 23. Result: Incorporation Energy 1826.6333333333334
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  • Solution Energy 24. Solution Energy 1957.6333333333334
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  • Result: Stoichiometry effect on Solution Energy 25. Result: Stoichiometry effect o… 2030.6
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  • Result: Solution Energies of FPs (UO2+x) 26. Result: Solution Energies of F… 2099.2666666666669
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  • Oxide Solution Energy 27. Oxide Solution Energy 2156.1
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  • Result: Oxide Solution Energy 28. Result: Oxide Solution Energy 2205.7666666666669
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  • Metallic Inclusion from FP Clustering 29. Metallic Inclusion from FP Clu… 2262.1
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  • Metallic inclusion: Partial DOS of Ru clusters 30. Metallic inclusion: Partial DO… 2362.5333333333333
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  • Experimental Verification 31. Experimental Verification 2427.8
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  • Interaction of FPs with Grain Boundaries 32. Interaction of FPs with Grain … 2548.6
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  • Methodology 33. Methodology 2569.9
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  • Grain Boundary Energy 34. Grain Boundary Energy 2614.5666666666666
    00:00/00:00
  • Effect of System Size: Xe 35. Effect of System Size: Xe 2640.6333333333332
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  • Effect of type of Boundary: Xe 36. Effect of type of Boundary: Xe 2765.2
    00:00/00:00
  • Effect of charge state FPs: Ru 37. Effect of charge state FPs: Ru 2801.2
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  • Conclusions 38. Conclusions 2846.7333333333331
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