TY - JOUR
T1 - The incorporation and migration of a single xenon atom in ceria
AU - Miao, Yinbin
AU - Chen, Wei Ying
AU - Oaks, Aaron
AU - Mo, Kun
AU - Stubbins, James F.
N1 - Funding Information:
This work was supported by DOE NERI DE-FC07-07ID14838 and DOE NERI DEFG-07-14891, and the parallel computation resource was provided by the Taub cluster in University of Illinois at Urbana-Champaign.
PY - 2014/6
Y1 - 2014/6
N2 - The behavior of xenon gas is crucial for the performance of nuclear fuel materials. We report molecular statics calculation results for the characteristics of a single xenon atom in cerium oxide, a non-radioactive surrogate of uranium dioxide. A variety of possible xenon incorporation sites, including the octahedral interstitial position, single-Ce-vacancy clusters, and double-Ce-vacancy clusters were considered. The binding energies and corresponding xenon incorporation energies were computed to reveal the preferred xenon positions in ceria. Different migration mechanisms of single xenon atoms were found to be involved with various incorporation sites. The energy barriers of all possible migration pathways were calculated. Only the mobility of single xenon atoms in the double-Ce-vacancy sites, which is due to the vacancy-assisted xenon migration, can account for the xenon diffusivity implied by bubble formation observed in experiments. The results also validated the role of ceria as a reliable surrogate of uranium dioxide in studies involving xenon gas.
AB - The behavior of xenon gas is crucial for the performance of nuclear fuel materials. We report molecular statics calculation results for the characteristics of a single xenon atom in cerium oxide, a non-radioactive surrogate of uranium dioxide. A variety of possible xenon incorporation sites, including the octahedral interstitial position, single-Ce-vacancy clusters, and double-Ce-vacancy clusters were considered. The binding energies and corresponding xenon incorporation energies were computed to reveal the preferred xenon positions in ceria. Different migration mechanisms of single xenon atoms were found to be involved with various incorporation sites. The energy barriers of all possible migration pathways were calculated. Only the mobility of single xenon atoms in the double-Ce-vacancy sites, which is due to the vacancy-assisted xenon migration, can account for the xenon diffusivity implied by bubble formation observed in experiments. The results also validated the role of ceria as a reliable surrogate of uranium dioxide in studies involving xenon gas.
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U2 - 10.1016/j.jnucmat.2013.06.028
DO - 10.1016/j.jnucmat.2013.06.028
M3 - Article
AN - SCOPUS:84901240112
SN - 0022-3115
VL - 449
SP - 242
EP - 247
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
IS - 1-3
ER -