Atomistic simulations of effect of hydrogen atoms on mechanical behaviour of an α-Fe with symmetric tilt grain boundaries

The effects of the hydrogen concentration, crystal orientation and grain size on the mechanical properties of an α-Fe bicrystal with symmetric tilt grain boundaries under tensile loading are investigated by molecular dynamics simulation. The results indicate that regardless of crystal orientation, the yield strength of bicrystal α-Fe decreases with the increase of hydrogen concentration. Hydrogen atoms have no influence on the primary dislocation (or twin) nucleation mechanism, but rather influence their multiplication process. The results also show that the degree of hydrogen embrittlement is obviously dependent on the misorientation angle, but it is almost independent of the grain size.