First-principles study of the effect of hydrogen on the Ti self-diffusion characteristics in the alpha Ti–H system

Self-diffusion characteristics of titanium in the alpha Ti–H system and in pure α-Ti were studied using the total-energy pseudo-potential method. Comparing the calculated activation energy for Ti self-diffusion in alpha Ti–H (2.509 eV) with that in pure α-Ti (2.775 eV), our calculations show that hydrogen atoms reduce the potential barrier for Ti self-diffusion, and thereby they can enhance the self-diffusivity of titanium in the alpha Ti–H system.