On the estimation of hydrogen diffusion parameters in amorphous and crystalline irons

Abstract

We present a new simulation technique and apply it to study the hydrogen diffusion in amorphous and crystalline iron. For amorphous model we obtain a broad continuous distribution of site and transition energies. The site energy distribution is well fitted to the Gauss form, but the transition energy distribution has the asymmetrical character. Furthermore, the activation energy for amorphous iron is close to that for fcc crystalline iron, but its pre-exponential factor has the same order of magnitude as for bcc crystalline iron. The concentration effect of hydrogen diffusion has been also examined and it demonstrates the qualitative agreement with experimental data. © 2010 Elsevier B.V. All rights reserved.