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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.
