Trapping and diffusion of fission products in ThO2 and CeO2

Journal Article · Sat Jan 01 00:00:00 EST 2011 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2011.05.037· OSTI ID:1018633

Xiao, Haiyan ^[1]; Zhang, Yanwen ^[2]; Weber, William J ^[2]

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1. University of Tennessee, Knoxville (UTK)
2. ORNL

The trapping and diffusion of Br, Rb, Cs and Xe in ThO2 and CeO{sub 2} 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 ThO{sub 2} and CeO{sub 2} are also calculated. Alkali metals are relatively more mobile than other fission products, and bromine is the least mobile.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1018633
• Journal Information: Journal of Nuclear Materials, Vol. 414, Issue 3; ISSN 0022-3115
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALKALI METALS
APPROXIMATIONS
BROMINE
CATIONS
DIFFUSION
FISSION PRODUCTS
FUNCTIONALS
OXIDES
RUTHERFORD BACKSCATTERING SPECTROSCOPY
SCHOTTKY DEFECTS
TRAPPING
Fission products
thoria
ceria
ab initio