Abstract
The atomic and electronic structures of the Nb/Al2O3(0001) and Ni/ZrO2(001) interfaces are calculated using density-functional theory. The formation energy of oxygen vacancies is estimated in bulk materials and in surface layers and interfaces for different uppermost atomic layers of oxide surfaces. The work of separation of metal films from oxide surfaces is determined. The effect of oxygen vacancies on the bonding of transition metals to atoms of a substrate determining adhesion at the metal-oxide interfaces is discussed. It is shown that the Nb(Ni)-O interaction at the interfaces weakens in the presence of surface oxygen vacancies.
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Original Russian Text © S.V. Eremeev, L.Yu. Nemirovich-Danchenko, S.E. Kul’kova, 2008, published in Fizika Tverdogo Tela, 2008, Vol. 50, No. 3, pp. 523–532.
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Eremeev, S.V., Nemirovich-Danchenko, L.Y. & Kul’kova, S.E. Effect of oxygen vacancies on adhesion at the Nb/Al2O3 and Ni/ZrO2 interfaces. Phys. Solid State 50, 543–552 (2008). https://doi.org/10.1134/S1063783408030256
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DOI: https://doi.org/10.1134/S1063783408030256