Hydrogen-Induced Dislocation Nucleation and Plastic Deformation of 〈001〉 and 〈11¯0〉 Grain Boundaries in Nickel.

The grain boundary (GB) plays a crucial role in dominating hydrogen-induced plastic deformation and intergranular failure in polycrystal metals. In the present study, molecular dynamics simulations were employed to study the effects of hydrogen segregation on dislocation plasticity of a series of symmetrical tilt grain boundaries (STGBs) with various hydrogen concentrations. Our study shows that hydrogen both enhances and reduces dislocation nucleation events from STGBs, depending on different GB structures. Specifically, for ⟨001⟩ STGBs, hydrogen does not affect the mode of heterogeneous dislocation nucleation (HDN), but facilitates nucleation events as a consequence of hydrogen disordering the GB structure. Conversely, hydrogen retards dislocation nucleation due to the fact that hydrogen segregation disrupts the transformation of boundary structure such as Σ9 (2 2 1¯) ⟨11¯0⟩ STGB. These results are helpful for deepening our understanding of GB-mediated hydrogen embrittlement (HE) mechanisms.