Trapping and diffusion of fission products in ThO2 and CeO2

Journal Article · · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2011.05.037· OSTI ID:1065995

Xiao, H. Y. ^[1]; Zhang, Y. ^[2]; Weber, W. J. ^[1]

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1. Univ. of Tennessee, Knoxville, TN (United States)
2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

The trapping and diffusion of Br, Rb, Cs and Xe in ThO₂ and CeO₂ have been studied using an Ab Initio total energy method in the local-density approximation of density functional theory. Fission products incorporated in cation mono-vacancy, cation–anion di-vacancy and Schottky defect sites are found to be stable, with the cation mono-vacancy being the preferred site in most cases. In both oxides, Rb and Cs are the most likely to be trapped, and Xe is more difficult to incorporate than other fission products. The energy barriers for migration of each species in ThO₂ and CeO₂ are also calculated. Alkali metals are relatively more mobile than other fission products, and bromine is the least mobile.

• Research Organization: Energy Frontier Research Centers (EFRC); Materials Science of Actinides (MSA)
• Sponsoring Organization: USDOE
• Contributing Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
• DOE Contract Number: SC0001089
• OSTI ID: 1065995
• Journal Information: Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Journal Issue: 3 Vol. 414; ISSN 0022-3115
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS
nuclear (including radiation effects)
materials and chemistry by design
synthesis (novel materials)
synthesis (self-assembly)