Kinetics of hydrogen and vacancy diffusion in iron: A kinetic activation relaxation technique (k-ART) study

A Khosravi and J Song and N Mousseau, PHYSICAL REVIEW MATERIALS, 7, 123605 (2023).

DOI: 10.1103/PhysRevMaterials.7.123605

We investigate hydrogen (H) and mono and divacancy-hydrogen complex (VHx and V2Hx) diffusion in body-centered cubic (bcc) iron using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo approach with on-the-fly event catalog building, to explore diffusion barriers and associated mechanisms for these defects. k-ART uncovers complex diffusion pathways for the bound complexes, with important barrier variations that depend on the geometrical relations between the position of the inserting Fe atom and that of the bound H. Since H is small and brings little lattice deformation around itself, these bound complexes are compact, and H is already fully unbound at the second-neighbor site. As more H is added, however, vacancies deform and affect the lattice over longer distances, contributing to increasing the VHx complex diffusion barrier and its impact on its local environment. We find, moreover, that the importance of this trapping decreases when going from mono to divacancy complexes, although diffusion barriers for these complexes increase with the number of trapped H.

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