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Schlagwörter:
Aluminum alloys; Binary alloys; Diffusion; Iron alloys; Reaction kinetics; Solubility, Ab initio modelling; Hydrogen diffusion; Hydrogen solubility; Isotropic deformation; Local equilibrium models; Minimum energy paths; Nudged elastic band methods; Solution energy, Manganese alloys
Zusammenfassung:
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. © 2016 C. Hüter et al.
