Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels
Abstract
TRISO fuel particles are candidates for use in next generation reactors including gas reactors, fluoride salt-cooled high temperature reactors, and micro-reactors. The UCO fuel kernel consists of a uranium dioxide (UO) and uranium carbide mixture. The addition of UC helps suppress the formation of carbon monoxide gas, which led to failures during initial TRISO development. The addition of uranium carbide alters the chemistry of the UO kernel, which is known to influence performance parameters such as fission gas diffusivity, although the impact has not been quantified and no models exist that take the change in chemistry into account. Therefore, better understanding and more accurate models of the impact of chemistry on fuel performance are of high priority. In this paper, a first-principles density functional theory (DFT) and empirical potential based multi-scale study has been carried out to model the diffusivity of fission gas xenon (Xe) in UCO TRISO fuel kernels. The focus is on the UO component in the UCO fuel kernels, as that represents the largest volume fraction of the fuel kernels. The study relies on DFT and empirical potential calculations to determine Xe and point defect properties, which are then used in thermodynamic and kinetic models to predictmore »
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Idaho National Lab. (INL), Idaho Falls, ID (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Office of Nuclear Energy (NE)
- OSTI Identifier:
- 1843177
- Report Number(s):
- LA-UR-21-20234
Journal ID: ISSN 0022-3115; TRN: US2302255
- Grant/Contract Number:
- 89233218CNA000001
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Nuclear Materials
- Additional Journal Information:
- Journal Volume: 561; Journal ID: ISSN 0022-3115
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS
Citation Formats
Liu, Xiang-Yang, Matthews, Christopher, Jiang, Wen, Cooper, Michael William Donald, Hales, J. D., and Andersson, Anders David Ragnar. Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels. United States: N. p., 2022.
Web. doi:10.1016/j.jnucmat.2022.153539.
Liu, Xiang-Yang, Matthews, Christopher, Jiang, Wen, Cooper, Michael William Donald, Hales, J. D., & Andersson, Anders David Ragnar. Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels. United States. https://doi.org/10.1016/j.jnucmat.2022.153539
Liu, Xiang-Yang, Matthews, Christopher, Jiang, Wen, Cooper, Michael William Donald, Hales, J. D., and Andersson, Anders David Ragnar. Wed .
"Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels". United States. https://doi.org/10.1016/j.jnucmat.2022.153539. https://www.osti.gov/servlets/purl/1843177.
@article{osti_1843177,
title = {Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels},
author = {Liu, Xiang-Yang and Matthews, Christopher and Jiang, Wen and Cooper, Michael William Donald and Hales, J. D. and Andersson, Anders David Ragnar},
abstractNote = {TRISO fuel particles are candidates for use in next generation reactors including gas reactors, fluoride salt-cooled high temperature reactors, and micro-reactors. The UCO fuel kernel consists of a uranium dioxide (UO) and uranium carbide mixture. The addition of UC helps suppress the formation of carbon monoxide gas, which led to failures during initial TRISO development. The addition of uranium carbide alters the chemistry of the UO kernel, which is known to influence performance parameters such as fission gas diffusivity, although the impact has not been quantified and no models exist that take the change in chemistry into account. Therefore, better understanding and more accurate models of the impact of chemistry on fuel performance are of high priority. In this paper, a first-principles density functional theory (DFT) and empirical potential based multi-scale study has been carried out to model the diffusivity of fission gas xenon (Xe) in UCO TRISO fuel kernels. The focus is on the UO component in the UCO fuel kernels, as that represents the largest volume fraction of the fuel kernels. The study relies on DFT and empirical potential calculations to determine Xe and point defect properties, which are then used in thermodynamic and kinetic models to predict diffusion for intrinsic conditions. In addition, the information is utilized in cluster dynamics simulations using the Centipede code to estimate the impact of irradiation on defect transport. Additionally, the presence of UC or UC in the UCO fuel kernels is shown to have a substantial impact on the UO non-stoichiometry by inducing oxygen vacancies and driving UO sub-stoichiometric, which causes much slower Xe diffusion in UCO compared to light water reactor UO fuel. The application of this model in fuel performance simulations using the Bison code is also demonstrated.},
doi = {10.1016/j.jnucmat.2022.153539},
journal = {Journal of Nuclear Materials},
number = ,
volume = 561,
place = {United States},
year = {Wed Jan 19 00:00:00 EST 2022},
month = {Wed Jan 19 00:00:00 EST 2022}
}
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