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

Hüter, C., Dang, S. O., Zhang, X., Glensk, A., & Spatschek, R. P. (2016). Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe–Mn Alloys. Advances in Materials Science and Engineering, 2016: 4287186. doi:10.1155/2016/4287186.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0002-175D-D Version Permalink: http://hdl.handle.net/21.11116/0000-0002-1762-6
Genre: Journal Article

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 Creators:
Hüter, Claas1, 2, Author              
Dang, Siaufung O.3, Author              
Zhang, Xie4, Author              
Glensk, Albert4, Author              
Spatschek, Robert Philipp1, 2, Author              
Affiliations:
1Institute for Energy and Climate Research, Forschungszentrum Jülich GmbH, Jülich, Germany, ou_persistent22              
2Mescoscale Simulations, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863343              
3Institute for Energy and Climate Research, Forschungszentrum Jülich GmbH, Jülich, 52425, Germany, persistent22              
4Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              

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Free keywords: 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
 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. © 2016 C. Hüter et al.

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Language(s): eng - English
 Dates: 2016
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1155/2016/4287186
BibTex Citekey: Hüter2016
 Degree: -

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Title: Advances in Materials Science and Engineering
  Abbreviation : Adv. Mater. Sci. Eng.
Source Genre: Journal
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Publ. Info: London, UK : Hindawi Limited
Pages: - Volume / Issue: 2016 Sequence Number: 4287186 Start / End Page: - Identifier: ISSN: 16878434
CoNE: /journals/resource/16878434