Defect dynamics in energy materials

Next-generation energy systems such as nuclear fusion, advanced fission, hydrogen cycle, and fuel cells will place unprecedented demands on structural and functional materials. In many cases, the materials required for these applications do not yet exist, and their design and development is hampered by the lack of quantitative theoretical models. Large-scale mechanical properties (e.g. strength and ductility) are governed by structures at the microscale (e.g. grain boundaries, dislocations, and compositional inhomogeneities), whose evolution in time is in turn controlled by the nanoscale dynamics of defects: displaced atoms, vacancies and impurities. Driven by a subtle balance of elastic, chemical and thermal (Brownian) forces, these non-equilibrium stochastic processes are the key to understanding and predicting the technologically crucial macroscale behaviour.

This project will develop new mathematical and computational techniques to model materials at the mesoscale, to bridge the gap in our knowledge between the atomistic (where simulations accurately track the location of every atom, but are limited to a few million atoms and a few nanoseconds of simulated time) and the continuum (where simulations can handle large scales and long times, but are generally built on physical simplifications that cannot capture the complex, out-of-equilibrium physics at work).