Dislocation Transmission Across Tilt Low-Angle Grain Boundaries in BCC Fe: The Role of Elastic Interactions

Abstract

Low-angle grain boundaries (LAGBs) are often regarded as penetrable interfaces to dislocation motion, yet recent studies suggest they can also act as strong barriers. The origin of this duality remains debated, particularly regarding the role of elastic interactions. Here, large-scale molecular dynamics simulations are employed to investigate dislocation transmission across various tilt LAGBs in BCC Fe. The results show that transmission resistance varies widely with boundary-dislocation geometry. Contrary to the prevailing view that dislocation reactions dominate, elastic interactions between lattice and boundary dislocations emerge as the primary controlling factor. Screw and screw-like dislocations generate shear stresses that bend GB dislocations and produce strong barriers, whereas edge dislocations lack such stresses and transmit more readily. Consequently, barrier strength increases as the dislocation character angle decreases, with screw dislocations experiencing the strongest resistance. From these insights, we develop an analytical model that quantitatively links net transmission stress to dislocation character, boundary inclination, and boundary misorientation, reproducing the simulation results with excellent agreement. These results establish the dominant role of elastic interactions in dislocation-LAGB interactions and provide a predictive basis for designing materials strengthened by controlled boundary architectures.