Discrete Dislocation Dynamics Based Simulation of Hydrogen Diffusion and Trapping
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Hydrogen embrittlement (HE) is a well-established materials challenge, where absorbed hydrogen atoms degrade mechanical properties and promote premature failure. At the microscale, HE is governed by interactions between hydrogen and microstructural defects, among which hydrogen–dislocation interactions play a particularly important role. Most existing studies emphasize how hydrogen affects dislocation activity and plastic deformation, while comparatively less attention has been given to how the evolving dislocation structure itself influences hydrogen redistribution, trapping, and local accumulation. Since hydrogen diffusion and trapping ultimately determine the hydrogen distribution in the material, accurately resolving these processes is essential for quantifying hydrogen effects and improving predictive models of HE. Most hydrogen diffusion simulations adopt a continuum trapping-based framework, where dislocations are represented through an average trap density and binding energy smeared over a finite material volume. The equilibrium between lattice and trapped hydrogen is commonly treated using Oriani’s formulation (Oriani, 1970). While this approach is practical and widely applied, it cannot capture the actual configuration of microstructural defects, and therefore cannot provide a dislocation-resolved hydrogen distribution. To improve the spatial resolution of hydrogen diffusion analysis, we employ a Discrete Dislocation Dynamics (DDD) approach, which explicitly resolves dislocation line morphology and the evolution of dislocation substructures. DDD has been shown to effectively describe dislocation-driven plasticity mechanisms and the resulting heterogeneous dislocation fields (Yu et al., 2018), making it a suitable platform for dislocation-resolved hydrogen transport studies. Using the dislocation structures generated by DDD, we extract the associated stress fields and perform stress-driven hydrogen diffusion simulations to obtain the local hydrogen redistribution around a discrete dislocation network. No explicit trap binding energy is imposed; instead, hydrogen accumulation and trapping-like behavior emerge naturally from the dislocation-resolved stress landscape. This framework provides a physically grounded route to explain why dislocation structures become preferential hydrogen concentration sites and supports the development of more mechanistic hydrogen embrittlement models.
