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First-Principles Study on the Effect of Pure and Oxidized Transition-Metal Buffers on Adhesion at the Alumina/Zinc Interface

Abstract : In view of improving the performance of anti-corrosive zinc coatings, we report a first principles DFT study on the effect of a metal buffer on the adhesion characteristics at the weakly interacting alumina/zinc interface. With results obtained for metals across the first transition series (M = Cr, Fe, Ni) we show that such buffers may enhance considerably the interface strength, the effect being particularly well pronounced for Cr. Moreover, relying on a series of model MO x oxide buffers (x= 1, 3/2, 2), we demonstrate that buffer oxidation is in most cases detrimental to adhesion. Systematic analysis of the interfacial bonds enables to ascribe the predicted beneficial effect of metallic buffers to the formation of strong interfacial metal-oxygen and metal-zinc bonds. Reduction of the number of such bonds upon buffer oxidation drives the decrease of interface adhesion. If the oxidation of buffers composed of more reactive metals cannot be avoided, late transition elements may be more promising candidates for practical applications.
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Ha-Linh Thi Le, Jacek Goniakowski, Claudine Noguera, Alexey Koltsov, Jean-Michel Mataigne. First-Principles Study on the Effect of Pure and Oxidized Transition-Metal Buffers on Adhesion at the Alumina/Zinc Interface. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (18), pp.9836-9844. ⟨10.1021/acs.jpcc.6b02182⟩. ⟨hal-01323342⟩

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