A hydrogen diffusion model considering grain boundary characters based on crystal plasticity framework

The influence of grain boundaries (GBs) on hydrogen transportation is a crucial factor in understanding the mechanisms of hydrogen embrittlement (HE) in polycrystalline alloys. Crystal plasticity models have the advantages in simulating the effect of grain microstructure on hydrogen diffusion in polycrystals, but they have not yet been coupled with hydrogen diffusion models that can take into account GB characters. In this study, a hydrogen diffusion model that considers the effect of GBs on the transportation of hydrogen was developed to study the local hydrogen diffusion behavior in bi-crystalline and polycrystalline alloys. The simulation results showed the capability of the model in describing the influence of hydrogen on the material deformation. In addition, this study found that the hydrostatic stress determined the hydrogen concentration in the far-GB region, whereas the GB energy played a control role in and near the GB regions. Notably, hydrogen exhibits a preference for localization near high-angle grain boundaries (HAGBs) and triple junctions. In alloys with medium grain size, hydrogen typically had low average concentration with a more uniform distribution. Furthermore, the hydrogen-assisted crack growth mechanism was analyzed as the continuous coalescence of primary and secondary cracks along GBs. This work presents a hydrogen diffusion model that considers GB effects, and the proposed model has advantages in predicting the deformation and fracture of polycrystalline alloys in hydrogen environments.