A computational method was presented whereby a continuum region containing dislocation defects was coupled to a fully atomistic region. The model was related to previous hybrid models in which continuum finite elements were coupled to a fully atomistic region, with two key advantages: the ability to accommodate discrete dislocations in the continuum region and an algorithm for automatically detecting dislocations as they move from the atomistic region to the continuum region and then correctly "converting" the atomistic dislocations into discrete dislocations, or vice-versa. The resultant model permitted the study of 2-dimensional problems involving large numbers of defects where the system size was too big for fully atomistic simulation, and improves upon existing discrete dislocation techniques by preserving accurate atomistic details of dislocation nucleation and other atomic scale phenomena. Applications to nanoindentation, atomic scale void growth under tensile stress, and fracture were used to validate and demonstrate the capabilities of the model.

Multi-Scale Plasticity Modeling - Coupled Atomistics and Discrete Dislocation Mechanics. L.E.Shilkrot, R.E.Miller, W.A.Curtin: Journal of the Mechanics and Physics of Solids, 2004, 52[4], 755-87