Project: Integrated atomistic and continuum simulation studies of stress-defect interactions.
More Details: Point defects play an important role in semiconductors, and their formation, migration and interaction are all affected by stress. Continuum methods are most efficient at modeling defect populations, diffusion, and external stress fields. The coupling of stress and concentration is determined by atomic mechanisms that depend sensitively on the lattice distortions and changing bond structures associated with defect formation, migration and interaction calculated by atomistic methods. Therefore, an alliance of continuum and atomistic methods must be forged to accurately and reliably couple mechanics and diffusion, and to perform large scale calculations of technologically relevant physical systems. I'm using an empirical silicon atomistic potential to calculate defect formation energies and volumes, which will be used in kinetic Monte Carlo simulations to analyze the stress effects on diffusion in systems such as quantum dots. I've also been comparing continuum and atomistic calculations to show the effect of the simulation cell's boundary conditions on defect property calculations.