کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
632666 | 1456002 | 2016 | 12 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Computational screening of alloying elements for the development of sustainable V-based hydrogen separation membranes Computational screening of alloying elements for the development of sustainable V-based hydrogen separation membranes](/preview/png/632666.png)
• A computational approach to design sustainable V-based hydrogen separation membranes.
• Alloying elements to inhibit inter-diffusion between V and Pd layers are derived.
• Effects of various elements are discussed from the view point of a diffusion barrier.
• The result can be a theoretical base to guide future experiments.
sFirst-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.
Journal: Journal of Membrane Science - Volume 497, 1 January 2016, Pages 270–281