Computational screening of alloying conditions for the development of sustainable V-based hydrogen separation membranes
- Computational screening of alloying conditions for the development of sustainable V-based hydrogen separation membranes
- 고원석; 심재혁; 정우상; 이병주
- Hydrogen separation membranes; First-principles calculations; Inter-diffusion; Grain boundarysegregation; Vanadium alloy
- Issue Date
- Journal of membrane science
- VOL 497, 270-281
- 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.
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