Influence of C, H, N, and O interstitial atoms on deformation mechanism in titanium—First principles calculations of generalized stacking fault energy

The relationship between most common doped elements and type of deformation mechanism in Ti was considered. The generalized stacking fault energy for pure and doped Ti has been calculated using density functional theory. It is shown that the deformation tendency caused by emission of partial dislocations varies with the C, H, O, and N additions and increases in all of the considered elements. The twinnability of Ti is also modified by the presence of interstitial atoms. The results presented in the paper suggest that H addition decreases and C increases twin generation in comparison with pure titanium.