First-principles calculations were used to investigate the stress effects on the stability and diffusion of H in W. Both the solution energy and the diffusion barrier of H decreased with increasing tensile stress. It was shown that the stress would not alter the site preference and the relative stability, with an approximate 0.4eV stress-independent energy difference between the tetrahedral and octahedral interstitial sites. It was demonstrated that the solution and the diffusion of H in W became more difficult under the applied compressive stress, which theoretically provided a possible way to suppress the H retention in W.

Stress Effects on Stability and Diffusion of H in W: a First-Principles Study. W.Y.Li, Y.Zhang, H.B.Zhou, S.Jin, G.H.Lu: Nuclear Instruments and Methods in Physics Research B, 2011, 269[14], 1731-4