Abstract
We employ a classic molecular dynamics method to investigate the dissolution and diffusion properties of hydrogen (H) in a Σ5(310) tilt grain boundary (GB). A maximum binding energy of 2.5eV and a diffusion barrier of 1.65eV indicate that GB plays an important role in H trapping. Dynamic simulations with temperature ranging from 600K to 1200K verify the diffusion and the aggregation of H in the GB are closely associated with the temperature. Pair radius distribution function analysis suggests a high local GB concentration of H such as 30% at 900K can lead to a disordered GB structure.
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