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

Title
Computational screening of alloying conditions for the development of sustainable V-based hydrogen separation membranes
Authors
고원석심재혁정우상이병주
Keywords
Hydrogen separation membranes; First-principles calculations; Inter-diffusion; Grain boundarysegregation; Vanadium alloy
Issue Date
2016-01
Publisher
Journal of membrane science
Citation
VOL 497, 270-281
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.
URI
http://pubs.kist.re.kr/handle/201004/50724
ISSN
03767388
Appears in Collections:
KIST Publication > Article
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