Computational screening of alloying elements for the development of sustainable V-based hydrogen separation membranes
SCIE
SCOPUS
- Title
- Computational screening of alloying elements for the development of sustainable V-based hydrogen separation membranes
- Authors
- Ko, WS; Jae-Hyeok Shim; Woo-Sang Jung; LEE, BYEONG JOO
- Date Issued
- 2016-01-01
- Publisher
- PERGAMON-ELSEVIER SCIENCE LTD
- Abstract
- First-principles calculations are performed to derive promising alloying elements which inhibit interdiffusion 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. (C) 2015 Elsevier B.V. All rights reserved.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/37121
- DOI
- 10.1016/J.MEMSCI.2015.09.050
- ISSN
- 0376-7388
- Article Type
- Article
- Citation
- Journal of Membrane Science, vol. 497, page. 270 - 281, 2016-01-01
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