Energetic and atomic structural analyses of the screw dislocation absorption at tilt grain boundaries in BCC-Fe

The dislocation–grain boundary (GB) interaction plays an important role in GB-related plasticity. Therefore, an atomistic investigation of the interaction provides a deeper understanding of the strength and fracture of polycrystalline metals. In this study, we investigated the absorption of a screw dislocation with a Burgers vector perpendicular to the GB normal and the corresponding symmetric tilt grain boundaries (STGBs) in BCC-Fe based on molecular static simulations focusing on the STGB-dislocation interaction energy and atomistic structural changes at GB. The STGB-screw dislocation interaction depends on the energetical stability of the STGB against the GB shift along the Burgers vector direction. When the interaction exhibited a large attractive interaction energy, the dislocation dissociation and the GB shift along the Burgers vector direction occurred simultaneously. The interaction energy reveals that the interaction depends on the energetical stability of the STGB in terms of the GB shift in addition to the geometrical descriptor of the GB type, such as the Σ value. The same behavior was also obtained in the reaction when the second dislocation was introduced. We also discuss the screw dislocation absorption and rearrangement of the GB atomistic structure in STGB from an energetic viewpoint.