Predictive microstructural modeling of grain-boundary interactions and their effects on overall crystalline behavior

A dislocation-density grain boundary interaction scheme (DDGBI) has been developed to account for complex interrelated dislocation-density interactions of emission, absorption and transmission in grain-boundary (GB) regions for bicrystals and polycrystals with different random and coincident site lattice (CSL) GB arrangements. This scheme is coupled to a dislocation-density crystalline plasticity formulation and specialized finite-element scheme at different physical scales. The DDGBI scheme is based on slip-system compatibility, local resolved shear stresses, and immobile and mobile dislocation-density activities at GBs. A conservation law for dislocation-densities is used to balance dislocation-density absorption, transmission and emission in GB regions. It is shown that dislocation-density absorptions and pile-ups will increase immobile dislocation-densities in high angle CSL boundaries, such as Sigma17b. Lower angle CSLs, such as Sigma1, are characterized by high transmission rates and insignificant GB dislocation-density accumulations. The identification of how different material mechanisms dominate underscores that GB activities, such as dislocation-density absorption, transmission and emission are interrelated interactions. These GB processes can be potentially controlled for desired material behavior. This methodology, together with grain boundary sliding (GBS) scheme and a misorientation dependence on initial GB dislocation-densities, was extended to account for grain size effects on strength. The behavior of polycrystalline aggregates with random low angle and random high angle GBs was also investigated with different crack lengths. For aggregates with random low angle GBs, dislocation-density transmission dominates at the GBs, which indicates that the low angle GB will not significantly change crack growth orientations. For aggregates with random high angle GBs, extensive dislocation-density absorption and pile-ups occur. The high stresses along the GB regions can result in intergranular crack growth due to potential crack nucleation sites in the GB. It is also shown that GB sliding affects crack behavior by attenuating normal stresses and dislocation-density accumulation at critical GB interfaces.