Effects of grain boundary and boundary inclination on hydrogen diffusion in α-iron

Diffusion of interstitial hydrogen atoms in a-iron was investigated using molecular dynamic simulation. In particular, hydrogen diffusivities in bulk, on (001) surface and within a Σ5 [100]/(013) symmetric tilt grain boundary (STGB) were estimated in a temperature range of 400 and 700 K. Furthermore, hydrogen diffusivities in a series of Σ5 [100] tilt grain boundaries with different inclinations were also determined as a function of temperature. The inclination dependence of activation energy for diffusion exhibits two local maxima, which correspond to two STGBs. Additional calculation of inclination dependence of boundary energy and boundary specific excess volume shows two local minima at the same STGBs. This suggests hydrogen diffusion into and within a grain boundary might be assisted by grain boundary excess volume and stress. Simulation of effects of hydrostatic pressure on diffusion shows tensile stress can promote hydrogen diffusion in lattice into grain boundary or surface traps, while compressive stress leads to a decrease in diffusivity, and a slower rate of filling these traps.