Models and simulations of nuclear fuel materials properties

To address the complexity of the phenomena that occur in a nuclear fuel element, a multi-scale method was developed. The method incorporates theory-based atomistic and continuum models into finite element simulations to predict heat transport phenomena. By relating micro and nano-scale models to the macroscopic equilibrium and non-equilibrium simulations, the predictive character of the method is improved. The multi-scale approach was applied to calculations of point defect concentration, helium bubbles formation, oxygen diffusivity, and simulations of heat and mass transport in UO2+x.