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, 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.
Connections
Explore this paper’s authors, topics and related work.
Building this map preview
BZPEER is loading the nearby papers, people, topics and institutions for this page.
Reviews 0
Write a review
No reviews yet.
Discussion 0
Add a comment
No comments yet.