Table of Contents Author Guidelines Submit a Manuscript
Advances in Materials Science and Engineering
Volume 2016, Article ID 4287186, 9 pages
http://dx.doi.org/10.1155/2016/4287186
Research Article

Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn Alloys

1Institute for Energy and Climate Research, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
2Computational Materials Design Department, Max-Planck Institut für Eisenforschung, 40237 Düsseldorf, Germany

Received 15 May 2016; Accepted 7 August 2016

Academic Editor: Pavel Lejcek

Copyright © 2016 C. Hüter et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

We discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies and then employ Oriani’s theory which reflects the influence of Al alloying via trap site diffusion. This local equilibrium model is complemented by qualitative considerations of Einstein diffusion. Therefore, we apply the climbing image nudged elastic band method to compute the minimum energy paths and energy barriers for hydrogen diffusion. Both for diffusivity and solubility of hydrogen, we find that the influence of the substitutional Al atom has both local chemical and nonlocal volumetric contributions.