MARMOT simulations of Xe segregation to grain boundaries in UO2
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Idaho National Laboratory (INL), Idaho Falls, ID (United States)
- IBM Almaden Research Center, San Jose, CA (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Diffusion of Xe and U in UO2 is controlled by vacancy mechanisms and under irradiation the formation of mobile vacancy clusters is important. We derive continuum thermodynamic and diffusion models for Xe and U in UO2 based on the vacancy and cluster diffusion mechanisms established from recent density functional theory (DFT) calculations. Segregation of defects to grain boundaries in UO2 is described by combining the diffusion model with models of the interaction between Xe atoms and vacancies with grain boundaries derived from separate atomistic calculations. The diffusion and segregation models are implemented in the MOOSE/MARMOT (MBM) finite element (FEM) framework and we simulate Xe redistribution for a few simple microstructures. In this report we focus on segregation to grain boundaries. The U or vacancy diffusion model as well as the coupled diffusion of vacancies and Xe have also been implemented, but results are not included in this report.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- DOE Contract Number:
- AC52-06NA25396
- OSTI ID:
- 1044127
- Report Number(s):
- LA-UR--12-22368
- Country of Publication:
- United States
- Language:
- English
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