Zhou, XiaoOu, PengfeiMousseau, NormandSong, Jun2024-04-172024-04-172024-04-172024-02-1510.1016/j.actamat.2024.119758https://infoscience.epfl.ch/handle/20.500.14299/207208WOS:001183580600001Hydrogen-dislocation interactions have always been a crucial problem in understanding and predicting the longstanding hydrogen embrittlement (HE) phenomenon in structural metals. Particularly with respect to hydrogen diffusion, dislocations have often been assumed with the ability to facilitate hydrogen transport via dislocation pipe diffusion (DPD). Yet the experimental and theoretical studies supporting DPD remain elusive and even controversial. In this work, hydrogen kinetics at dislocations in two representative metal systems, fcc Ni and bcc Fe, were systematically investigated combining comprehensive atomistic and kinetic activation relaxation technique simulations to reveal atomic details while enabling long-time (i.e., microsecond to second) hydrogen diffusion analysis. The dislocations were found to favor hydrogen trapping and provide regions of low migration barriers for hydrogen. However, these regions of low barriers only lead to localized fast short-circuit H diffusion, but do not translate into DPD over long time, which is attributed to fast hydrogen diffusion pathways along the dislocation line direction being periodically bound by high hydrogen migration barriers. Using the polyhedral structural units (PSUs) as an effective tool, we further quantitatively analyzed the correlation between hydrogen diffusion behaviors and local dislocation structures, illustrating the structural origin leading to local short-circuit diffusion and inhibition of DPD at dislocations. The new mechanistic insights gained not only are critical for understanding hydrogen-dislocation interaction, but also advances the general knowledge on hydrogenmicrostructure interaction in structural metals.TechnologyHydrogen EmbrittlementHydrogen DiffusionDislocation Pipe DiffusionAtomistic SimulationsKinetic Activation Relaxation TechniquePolyhedral Structural Unittext::journal::journal article::research article