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  Computational screening of alloying elements for the development of sustainable V-based hydrogen separation membranes

Ko, W.-S., Shim, J.-H., Jung, W.-S., & Lee, B.-J. (2016). Computational screening of alloying elements for the development of sustainable V-based hydrogen separation membranes. Journal of Membrane Science, 497, 270-281. doi:10.1016/j.memsci.2015.09.050.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-B996-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-B999-2
Genre: Journal Article

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 Creators:
Ko, Won-Seok1, 2, Author              
Shim, Jae-Hyeok3, Author              
Jung, Woo-Sang3, Author              
Lee, Byeong-Joo4, Author              
Affiliations:
1Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
2Department of Materials Science and Engineering, Pohang University of Science and Technology (POSTECH), Pohang, South Korea, persistent22              
3High Temperature Energy Materials Research Center, Korea Institute of Science and Technology, Seoul, South Korea, persistent22              
4Department of Material Science and Engineering, Pohang University of Science and Technology (POSTECH), Pohang, South Korea, ou_persistent22              

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Free keywords: Alloying; Calculations; Diffusion; Diffusion coatings; Grain boundaries; Segregation (metallography); Separation; Vanadium; Vanadium alloys, Binding tendencies; First-principles calculation; Grain boundary embrittlement; Grain boundary segregation; Hydrogen separation membranes; Palladium coatings; Physical features; Solute elements, Alloying elements, bismuth; hydrogen; palladium; vanadium; yttrium, Article; cell shape; crystal structure; density functional theory; diffusion; hydrogen separation membrane; mathematical phenomena; membrane; molecular dynamics; permeability; priority journal; solute
 Abstract: First-principles calculations are performed to derive promising alloying elements which inhibit inter-diffusion between vanadium and palladium-coating layers in vanadium-based hydrogen separation membranes. Paying attention to the inhibition of inter-diffusion by the grain boundary segregation of impurities, several physical features of various solute elements, grain boundary segregation, grain boundary embrittlement and solute-solute binding tendencies, are evaluated to construct a large database. Several alloying elements and their combinations similar to or even better than a previously reported yttrium are suggested for future experimental works by comprehensively analyzing these physical features. © 2015 Elsevier B.V.

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Language(s): eng - English
 Dates: 2016-01-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1016/j.memsci.2015.09.050
BibTex Citekey: Ko2016270
 Degree: -

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Title: Journal of Membrane Science
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier
Pages: - Volume / Issue: 497 Sequence Number: - Start / End Page: 270 - 281 Identifier: ISSN: 0376-7388
CoNE: /journals/resource/954925525807