Thermodynamics of fission products in UO2+-x

Nerikar, Pankaj V

doi:10.1088/0953-8984/21/43/435602

Thermodynamics of fission products in UO2+-x

Journal Article · Thu Jan 01 04:00:00 EST 2009 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1088/0953-8984/21/43/435602· OSTI ID:962358

Nerikar, Pankaj V ^[1]

Los Alamos National Laboratory

The stabilities of selected fission products - Xe, Cs, and Sr - are investigated as a function of non-stoichiometry x in UO{sub 2{+-}x}. In particular, density functional theory (OFT) is used to calculate the incorporation and solution energies of these fission products at the anion and cation vacancy sites, at the divacancy, and at the bound Schottky defect. In order to reproduce the correct insulating state of UO{sub 2}, the DFT calculations are performed using spin polarization and with the Hubbard U tenn. In general, higher charge defects are 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. CS{sub 2}O is observed as a second stable phase and SrO is found to be soluble in the UO{sub 2} matrix for all stoichiometries. These observations mirror experimentally observed phenomena.

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Research Organization:: Los Alamos National Laboratory (LANL)

Sponsoring Organization:: DOE

DOE Contract Number:: AC52-06NA25396

OSTI ID:: 962358

Report Number(s):: LA-UR-09-01586; LA-UR-09-1586

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics; ISSN 1098-0121

Country of Publication:: United States

Language:: English

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Thermodynamics of fission products in UO2+-x

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