Abstract
The impacts of hydrogen concentration on tensile deformation in the nickel bicrystals with different typical grain boundaries (GB) were investigated by molecular dynamics simulation. The deformation behavior was dependent on the GB type and hydrogen concentration. A critical hydrogen concentration was obtained from a drastic change of the theoretical yield strength. Below critical concentration, hydrogen increased the yield strength and the atomic rearrangement was effectively hindered due to uniform distribution of hydrogen. Above critical concentration, the nickel-hydride formed and caused a sharp decrease in yield strength, which was independent of the GB type.
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