An atomistic simulation methodology was presented in which well-defined dislocation loops could be introduced on arbitrary slip-systems of nanocrystalline (nc) grains. This approach allows one to study loop expansion and deposition of dislocation segments into the surrounding grain boundaries at finite temperature. Such a dislocation loop creation method was intended to aid in the systematic study of the dislocation/grain-boundary interaction within a fully three-dimensional grain boundary network geometry, and will also facilitate the atomistic study of the pile-up phenomenon as a function of grain boundary misorientation.

Atomistic Simulation of a Dislocation Shear Loop Interacting with Grain Boundaries in Nanocrystalline Aluminium. E.Bitzek, C.Brandl, D.Weygand, P.M.Derlet, H.Van Swygenhoven: Modelling and Simulation in Materials Science and Engineering, 2009, 17[5], 055008