Multiscale discrete dislocation dynamics study of gradient nano-grained materials.

• A gradient nano-grained polycrystal model with dislocation-penetrable grain boundaries was constructed within a discrete dislocation dynamics framework. • The mechanisms of synergetic strengthening in gradient nano-grained aluminum were systematically investigated from the view of dislocation dynamics. • The distribution of geometrically necessary dislocation is non-uniform along the gradient direction in the gradient nano-grained sample. • The gradient nano-grained sample has a stronger Bauschinger effect compared to its homogenous counterparts. Gradient nano-grained (GNG) metals have shown a better strength-ductility combination compared to their homogeneous counterparts. In this paper, the mechanical properties and the related deformation mechanisms of GNG aluminum were investigated using three-dimensional multiscale discrete dislocation dynamics (DDD). GNG polycrystalline models and uniform nano-grained (UNG) counterparts were constructed within a multiscale DDD framework. A dislocation-penetrable grain boundary model based on a coarse-graining approach was adopted to handle the interaction between dislocations and grain boundaries. The simulation results show that the yield stress and strain hardening of the GNG sample is larger than the value calculated by the rule of mixtures, indicating a synergetic strengthening induced by the gradient structure. The associated microstructure evolution demonstrates that dislocations initially activate and glide in the larger grains and then gradually propagate into the smaller grains in the GNG sample, this sequential yielding of layers with different grain sizes generates stress and strain gradients, which is accommodated by geometrically necessary dislocations (GNDs). Moreover, we found that the Bauschinger effect in GNG sample is stronger than those in component UNG samples, suggesting a significant back stress strengthening in the GNG sample during plastic deformation. Finally, a theoretical model is established which successfully describes the Bauschinger effect of GNG and corresponding UNG samples according to the features of dislocation evolution upon unloading. The present study provides insights into the outstanding mechanical property of GNG metals from the view of dislocation dynamics at the submicron scale and offers theoretical guidance for designing strong-and-ductile metals. [Display omitted] [ABSTRACT FROM AUTHOR]