Simulation of bicrystal deformation including grain boundary effects: Atomistic computations and crystal plasticity finite element analysis

Abstract

Grain boundaries play a pivotal role in dictating the deformation behavior of crystalline materials. Modeling their effects within the framework of physically based crystal plasticity approaches demands a multiscale description of the underlying phenomena. This work puts-forth a two-scale atomistic to crystal plasticity approach for determining the deformation behavior of a ductile face-centered cubic material. The approach uses atomistic computations to quantify the activation energies for nucleation of partial dislocations from a grain boundary under tensile loading. To this end, embedded-atom method based atomistic simulations involving nudged elastic band method are utilized to compute stress-dependent activation parameters of the grain boundary. The extracted parameters are then used as input to the flow rule of crystal plasticity at higher length scale, which is based on transition state theory. At this scale, the grain boundaries are explicitly accounted for by assigning a finite thickness and are differentiated from their bulk counterparts by prescribing distinct flow parameters extracted from atomistic simulations. The predictive capabilities of the proposed methodology are then assessed by performing numerical simulations on uniaxial tensile behavior of Ni bicrystal and validating them from the published experiments and computations available in the literature. This research paradigm can be pushed forward by incorporating more complex grain boundary behaviors at higher length scales while preserving the richness provided by atomic scales.