Simulations of Xe and U diffusion in UO2
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Idaho National Laboratory (INL), Idaho Falls, ID (United States)
Diffusion of xenon (Xe) and uranium (U) in UO2 is controlled by vacancy mechanisms and under irradiation the formation of mobile vacancy clusters is important. Based on the vacancy and cluster diffusion mechanisms established from density functional theory (DFT) calculations, we derive continuum thermodynamic and diffusion models for Xe and U in UO2. In order to capture the effects of irradiation, vacancies (Va) are explicitly coupled to the Xe and U dynamics. Segregation of defects to grain boundaries in UO2 is described by combining the bulk diffusion model with models of the interaction between Xe atoms and vacancies with grain boundaries, which were derived from atomistic calculations. The diffusion and segregation models were implemented in the MOOSE-Bison-Marmot (MBM) finite element (FEM) framework and the Xe/U redistribution was simulated for a few simple microstructures.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC52-06NA25396
- OSTI ID:
- 1050508
- Report Number(s):
- LA-UR--12-24591
- Country of Publication:
- United States
- Language:
- English
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