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Abstract
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Atomistic simulations were performed to highlight the importance of the texture on the
diffusion of hydrogen atoms in nanocrystalline nickel. Significant anisotropic diffusion is
observed in longitudinal and through thickness directions. Our results show that the
diffusion coefficient of hydrogen atoms through thickness in [001] textured nickel is larger
than those values obtained for [011] and [111]. The diffusivity along longitudinal and
transverse directions in [111] textured samples is found to be higher than that along
thickness direction. Additionally, it is determined that the presence of hydrogen atoms
changes the vacancy formation of the substrate and the vacancy defects are responsible for
the anisotropy of hydrogen diffusion. These findings improve our understanding of
hydrogen diffusivity at the atomistic level for hydrogen storage in the materials.
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