October 28, 2009
Title: Challenges and recent advances in the simulation of diffusion processes
Abstract: Understanding the microscopic mechanisms associated with the kinetics of diffusion processes is a major challenge. While experiments can provide a rough description of kinetic processes associated with surface atomic motion, experimental information is not sufficient to identify uniquely the dynamical properties associated with diffusion and self-assembly, especially in the bulk, and simulations remain essential to fully understand the driving forces being these processes. But simulations are difficult because the size and the time scale associated with atomic diffusion are large compared to what can normally be reached in standard atomistic simulations. In this talk, I will discuss the state of the art for simulating diffusion processes, focusing, in particular, on the kinetic Activation-Relaxation Technique (kinetic ART), an on-the-fly kinetic Monte Carlo method that we have developed recently. The code kinetic ART is a collaboration with Fedwa El-Mellouhi and Laurent Lewis. Its development is supported by FQRNT (Québec), NSERC (Canada) and the Canada Research Chair Funds.
Disciplines: Chemistry, Computing, Mathematics, Physics