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Structural defects in materials such as vacancies, grain boundaries, anddislocations may trap hydrogen and a local accumulation of hydrogen at thesedefects can lead to the degradation of the materials properties. An importantaspect in obtaining insight into hydrogen induced embrittlement on theatomistic level is to understand the diffusion of hydrogen in these materials.In our study we employ kinetic Monte Carlo (kMC) simulations to investigatehydrogen diffusion in bcc iron within different microstructures. All input datato the kMC model, such as available sites, solution energies, and diffusionbarriers are obtained from first-principles calculations. We find that hydrogenmainly diffuses within the interface region with an overall diffusivity that islower than in pure bcc-Fe bulk. The concentration dependence of the diffusioncoefficient is strongly non-linear and the diffusion coefficient may evendecrease with increasing hydrogen concentration. To describe the macroscopicdiffusion coefficient we derive an analytic expression as a function ofhydrogen concentration and temperature which is in excellent agreement with ournumerical results for idealised microstructures.

Diffusion of hydrogen within idealised grains of bcc-Fe: A kinetic Monte Carlo study