Self-diffusion characteristics of Ti in the αTi–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 (2.509eV) with that in pure α-Ti (2.775eV), the calculations showed that H atoms reduced the potential barrier for Ti self-diffusion, and thereby they could enhance the self-diffusivity of Ti in the alpha Ti–H system.

First-Principles Study of the Effect of Hydrogen on the Ti Self-Diffusion Characteristics in the Alpha Ti–H System. X.L.Han, Q.Wang, D.L.Sun, H.X.Zhang: Scripta Materialia, 2007, 56[1], 77-80