Effect of hydrogen on the basal dissociation of 〈a〉-type screw dislocation core in titanium

Abstract

The existence of basal dissociated screw dislocation core structure of titanium with different H concentrations is investigated by first-principles calculation. The calculation of stacking fault energy of the basal plane with H in different layers suggests that a high H concentration would be beneficial for basal dissociation. The direct calculation based on the dislocation core instead proved that a small amount of H cannot stabilize the basal dissociated core structure. When H concentration increases, the basal dissociated core configuration and some mixed cores with basal faults could be more stable than the pyramidal dissociated structure.