Journal Article

FZJ-2016-05459

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn Alloys

Hüter, C. ; Dang, S.FZJ* ; Zhang, X. ; Glensk, A. ; Spatschek, R. (Corresponding author)FZJ*

2016
Hindawi New York, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/12549  doi:10.1155/2016/4287186

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.

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Contributing Institute(s):

1. Werkstoffstruktur und -eigenschaften (IEK-2)
2. JARA - HPC (JARA-HPC)

Research Program(s):

1. 111 - Efficient and Flexible Power Plants (POF3-111) (POF3-111)
2. HITEC - Helmholtz Interdisciplinary Doctoral Training in Energy and Climate Research (HITEC) (HITEC-20170406) (HITEC-20170406)
3. Hydrogen in metals and steels (jiek29_20161101) (jiek29_20161101)

Appears in the scientific report 2016

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Database coverage:
; ; ; Current Contents - Engineering, Computing and Technology ; DOAJ Seal ; Ebsco Academic Search ; SCOPUS ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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