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The competition between intergranular (IG) and transgranular (TG) fracture in fcc polycrystalline aggregates with physically representative GB misorientation distributions comprised of random low-angle, random high-angle, and coincident site lattice (CSL) GBs has been investigated. Physically-based critical conditions for IG fracture, due to the formation of dislocation pileups, and TG fracture, due to the propagation of cracks on cleavage planes, were coupled to a dislocation-density-based crystal plasticity formulation and a computational fracture scheme for crack branching to investigate how dislocation–GB interactions influence dislocation transmission, pileup formation, and local failure modes. The predictions indicate that aggregates with a large fraction of random and CSL high-angle GBs are dominated by IG fracture, as low GB transmission leads to extensive dislocation-density pileup formation and localized stress accumulations that induce IG fracture. Aggregates with a majority of low-angle GBs are dominated by TG failure, which is consistent with experimental observations. This investigation provides a fundamental understanding of the physical mechanisms governing IG and TG fracture in polycrystalline aggregates.

Intergranular (IG) fracture behavior near triple junctions (TJs) in f.c.c. tricrystals with a variety of grain boundary (GB) misorientations has been investigated. Based on a dislocation-density GB interaction scheme, critical fracture conditions were coupled to evolving dislocation-density pileups and local stresses by using a dislocation-density-based crystalline plasticity formulation within a nonlinear finite-element framework to elucidate the effects of local GB structure, dislocation–GB interactions, and misorientations on IG crack propagation in f.c.c. crystalline materials. Tricrystals with low-angle GBs had higher fracture toughness than tricrystals with high-angle GBs. In TJs with a combination of random low- and high-angle GBs, the formation of dislocation-density pileups in the high-angle GB led to IG crack propagation along the high-angle GB rather than along the low-angle GB. These predictions, which are consistent with experimental observations, indicate that fracture behavior near TJs is controlled by highly local, evolving, and interrelated events, such as dislocation-density pileups and GB misorientations.

Evolving dislocation-density pile-ups at grain-boundaries (GBs) spanning a wide range of coincident site lattice (CSL) and random GB misorientations in face-centered cubic (fcc) bicrystals and polycrystalline aggregates has been investigated. A dislocation-density GB interaction scheme coupled to a dislocation-density-based crystalline plasticity formulation was used in a nonlinear finite element (FE) framework to understand how different GB orientations and GB-dislocation-density interactions affect local and overall behavior. An effective Burger's vector of residual dislocations was obtained for fcc bicrystals and compared with molecular dynamics (MDs) predictions of static GB energy, as well as dislocation-density transmission at GB interfaces. Dislocation-density pile-ups and accumulations of residual dislocations at GBs and triple junctions (TJs) were analyzed for a polycrystalline copper aggregate with Σ1, Σ3, Σ7, Σ13, and Σ21 CSLs and random high-angle GBs to understand and predict the effects of GB misorientation on pile-up formation and evolution. The predictions indicate that dislocation-density pile-ups occur at GBs with significantly misoriented slip systems and large residual Burger's vectors, such as Σ7, Σ13, and Σ21 CSLs and random high-angle GBs, and this resulted in heterogeneous inelastic deformations across the GB and local stress accumulations. GBs with low misorientations of slip systems had high transmission, no dislocation-density pile-ups, and lower stresses than the high-angle GBs. This investigation provides a fundamental understanding of how different representative GB orientations affect GB behavior, slip transmission, and dislocation-density pile-ups at a relevant microstructural scale.