Study on hydrogen-affected interaction between dislocation and grain boundary by MD simulation.

[Display omitted] Hydrogen-affected dislocation motion and hydrogen-induced intergranular fracture play key roles in hydrogen embrittlement. The quantitative characterization of H-affected interaction between dislocation and grain boundary (GB) is of great significance to understand the underlying physics of hydrogen embrittlement, which is systematically studied here by hybrid Grand Canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. The structural features of GBs are depicted through the structural unit model (SUM) and grain boundary dislocation model (GBDM). The mechanisms of interactions between dislocation and H-free/H-segregated GB are thoroughly investigated and classified. For the cases without H segregation at GB, dislocation nucleation from GB and dislocation gliding on GB are the fundamental mechanisms governing the dislocation-GB interaction. In contrast, for the cases with H segregation, the dislocation-GB interaction mechanism is changed owing to H-inhibited GB dislocation emission, dislocation transmission across GB and dislocation gliding on GB. Due to dislocation pile-up promoted by H segregation, crack initiation is facilitated at the H-segregated GB. These results can provide essential information not only for understanding H-induced intergranular fracture but also for developing an up-scaled discrete dislocation dynamics (DDD) simulation framework. [ABSTRACT FROM AUTHOR]