Motivated by a desire to incorporate micro- and nano-scale deformation mechanisms into continuum mechanical models of material behaviour, recently developed volume-averaged metrics were applied to the results of atomistic simulations in order to investigate deformation and micro-rotation in the vicinity of grain boundaries. Three-dimensional bicrystalline structures were employed to study the inelastic deformation behaviour under uniaxial tension and simple shear at a temperature of 10K. Each bicrystal was constructed by molecular statics followed by thermal equilibration under NPT using an embedded atom method potential for copper. Strain was imposed in each simulation cell at a constant 109/s strain rate applied perpendicular and parallel to the grain boundary plane for tension and shear, respectively. A variety of grain boundary deformation mechanisms arose and the resulting deformation and micro-rotation fields were examined. Also included was an analysis showing how micro-rotation varied as a function of distance from the grain boundary with increasing strain for different grain boundary deformation mechanisms. This work demonstrated that critical interface behaviour could be extracted from atomistic simulations using volume-averaged metrics, offering a potential avenue for translating fundamental information to continuum theories of grain-boundary deformation in polycrystalline materials.

Continuum Metrics for Deformation and Microrotation From Atomistic Simulations: Application to Grain Boundaries. G.J.Tucker, J.A.Zimmerman, D.L.McDowell: International Journal of Engineering Science, 2011, 49[12], 1424-