TY  - JOUR
AU  - Hüter, C.
AU  - Dang, S.
AU  - Zhang, X.
AU  - Glensk, A.
AU  - Spatschek, Robert
TI  - Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn Alloys
JO  - Advances in materials science and engineering
VL  - 16
SN  - 1687-8442
CY  - New York, NY
PB  - Hindawi
M1  - FZJ-2016-05459
SP  - rticle ID 4287186
PY  - 2016
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000383073500001
DO  - DOI:10.1155/2016/4287186
UR  - https://juser.fz-juelich.de/record/819883
ER  -