| Summary: | In the current study, the effect of hydrogen atoms on the intergranular failure of <i>α</i>-iron is examined by a molecular dynamics (MD) simulation. The effect of hydrogen embrittlement on the grain boundary (GB) is investigated by diffusing hydrogen atoms into the grain boundaries using a bicrystal body-centered cubic (BCC) model and then deforming the model with a uniaxial tension. The Debye Waller factors are applied to illustrate the volume change of GBs, and the simulation results suggest that the trapped hydrogen atoms in GBs can therefore increase the excess volume of GBs, thus enhancing intergranular failure. When a constant displacement loading is applied to the bicrystal model, the increased strain energy can barely be released via dislocation emission when H is present. The hydrogen pinning effect occurs in the current dislocation slip system, <111>{112}. The hydrogen atoms facilitate cracking via a decrease of the free surface energy and enhance the phase transition via an increase in the local pressure. Hence, the failure mechanism is prone to intergranular failure so as to release excessive pressure and energy near GBs. This study provides a mechanistic framework of intergranular failure, and a theoretical model is then developed to predict the intergranular cracking rate.
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