Key role of interaction between dislocations and hydrogen-vacancy complexes in hydrogen embrittlement of aluminum: discrete dislocation plasticity analysis

With the development of experimental techniques and characterization methods at the microscopic scale, a high concentration of hydrogen-induced vacancies and their clusters have been detected in a large variety of metals and alloys charged with hydrogen, which is supposed to play an important role in hydrogen-induced fracture process. In hydrogen environment, vacancies and their clusters can trap a certain number of H atoms to form vacancy-H complexes or clusters. To investigate the role of hydrogen-induced vacancies and their clusters in brittle-like failure in hydrogen environment, multi-scale modelling was performed in this work, with a particular attention on the interaction between dislocations and vacancy-H complexes. Firstly, the H-enhanced vacancy formation due to H-induced reduction in vacancy formation energy in Al was modelled by first principles calculations, and a hydrogen-influenced vacancy concentration model was proposed. Then, to capture the interaction between gliding edge dislocations and vacancy-H complexes and clusters, atomistic simulations were performed, and a mesoscale model quantitatively describing the pinning effect of vacancy-H complexes and clusters on the gliding edge dislocations was obtained. Finally, these quantitative models were introduced into a newly developed XFEM-based discrete dislocation plasticity scheme. With this scheme, mode-I crack propagation was simulated, where dislocation emission from crack-tip, dislocation evolution and cohesive crack propagation were considered, with a particular attention to the key role of the hydrogen-influenced dislocation evolution in the brittle-like failure of the H-charged metals. Based on these multi-scale simulations, a pinning effect of H-enhanced vacancies and vacancy-H complexes on edge dislocations was identified, which was proposed to be responsible for the brittle-like failure of Al in hydrogen environment. This pinning effect presents a good agreement with the hydrogen-restricted dislocation mobility observed in in situ fracture experiments.