TY - JOUR
T1 - Trapping and diffusion of fission products in ThO2 and CeO 2
AU - Xiao, H. Y.
AU - Zhang, Y.
AU - Weber, W. J.
N1 - Funding Information:
This work was supported as part of the Materials Science of Actinides, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. The theoretical calculations were performed using the supercomputer resources at the Environmental Molecular Sciences Laboratory located at Pacific Northwest National Laboratory and at the National Energy Research Scientific Computing Center located at Lawrence Berkeley National Laboratory.
PY - 2011/7/31
Y1 - 2011/7/31
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=79959984652&partnerID=8YFLogxK
U2 - 10.1016/j.jnucmat.2011.05.037
DO - 10.1016/j.jnucmat.2011.05.037
M3 - Article
AN - SCOPUS:79959984652
SN - 0022-3115
VL - 414
SP - 464
EP - 470
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
IS - 3
ER -