Antagonist effects of grain boundaries between the trapping process and the fast diffusion path in nickel bicrystals

Abstract Hydrogen-grain-boundaries interactions and their role in intergranular fracture are well accepted as one of the key features understanding hydrogen embrittlement a large variety common engineer situations. These implicate some fundamental processes classified segregation, trapping diffusion solute which can be studied function grain boundary configuration. In present study, we carried out an extensive analysis four grain-boundaries based on complementary atomistic calculations experimental data. We demonstrate that elastic deformation has important contribution segregation energy cannot simply reduced to volume change need consider deviatoric part strain. Additionally, significant configurations depend long-range distortion allows rationalize three terms. By investigating different barriers involved reach all sites, antagonist impact boundaries process was elucidated. The migration two parameters order classify location or short circuit for diffusion.