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In this work, the interaction of hydrogen with high-angle GBs in nickel has been investigated by means of density functional theory simulations. Two distinct types of GBs have been considered: the Σ3(111)[1¯10] with a close-packed interface structure and the Σ5(210)[001] with a less dense interface structure consisting of open structural units. Our calculations reveal that these two GBs have a markedly...
The impact of grain size on hydrogen diffusion and trapping mechanisms has been investigated for a wide range of grain size of non-textured pure nickel. Both aspects depend mainly on the nature of grain boundaries (GBs). In particular, we illustrate the effects of random and special boundaries on the different defects and trapping sites stored in the GBs, and their consequences on hydrogen transport...
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