|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Materials Science and Engineering for Nuclear Energy
||Vacancy Clusters and Xenon Diffusion in UO2
||David Andersson, Christopher Matthews, Romain Perriot, Michael Cooper , Christopher Stanek
|On-Site Speaker (Planned)
Diffusion of Xe atoms in UO2 nuclear fuel is important for fission gas retention and release. One of the main challenges in predicting Xe diffusion is linking the fuel conditions to the concentration of defects enabling diffusion and the interaction of defects with Xe atoms. Previous work has mainly focused on the role of small uranium and oxygen vacancy clusters (XeUOz and XeUOz, z=0, 1, 2), however the solubility and mobility of larger clusters have not been considered. We have used atomistic calculations based on density functional theory (DFT) and empirical potentials (EP) to investigate how Xe atoms interact with multiple U and O vacancies. The thermodynamic and kinetic properties determined from atomistic calculations are used in a continuum model to predict the effective Xe diffusivity as function of temperature and irradiation conditions. The MARMOT phase field code and the MOOSE framework are used for solving the continuum model.
||Planned: Supplemental Proceedings volume