It was shown how first-principles based methods could be used to characterize the diffusion of interstitial H in amorphous metals, using amorphous Fe3B as an example. The net transport of interstitial H was governed by the transport diffusion coefficient of Fick's law. This coefficient was strongly dependent upon the interstitial concentration, and was not equal to the self-diffusion coefficient except at dilute interstitial concentrations. Monte Carlo simulations of interstitial H diffusion that used rates derived from first-principles calculations could be used to assess both self- and transport diffusion coefficients of H in amorphous metals.

Self-Diffusion and Macroscopic Diffusion of Hydrogen in Amorphous Metals from First-Principles Calculations. S.Hao, D.S.Sholl: Journal of Chemical Physics, 2009, 130[24], 244705