Cross-cut Thrust: Multiscale Modeling

Background and Approach

Context: Ultimately, scientific understanding is demonstrated by the ability to explain experimental results and predict new outcomes. To understand the coupled extremes that drive transport in reactors, a multiscale model is a must, a model which accounts for the complex and evolving microstructure within the material during irradiation and how that microstructure and defect content couples with atomic transport. 

Motivating Scientific Theme: Develop a predictive model that links the experimental activities to bring true insight into fundamental mechanisms.

Approach: FUTURE will both determine fundamental defect properties, via atomistic modeling, and develop mesoscale models built incorporating those properties to make predictions of coupled irradiation and corrosion in materials. This chemico-mechanical model, built on the foundations of cluster dynamics and dislocation dynamics, will account for local and evolving stresses in the material as a consequence of irradiation. Initially, boundary conditions describing the complex interfacial reactions will be described by the point defect model. These will be supplanted by more physics-based descriptions of the reactions as the project evolves. The models will both help interpret experiments, which serve as critical validation, and guide new experimental studies that lead to new understanding.

Thrust Leads: Laurent Capolungo of Los Alamos National Laboratory and Mark Asta of the University of California, Berkeley.