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Adhesion at the interfaces between BCC metals and α-Al2O3

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Abstract

Ab initio calculations of the atomic and electronic structures of Me(111)/α-Al2O3(0001) interfaces (Me = V, Cr, Nb, Mo, Ta, W) in the framework of density functional theory are reported. The energies of separation of metal films from oxide surfaces have been calculated. The structural and electronic factors responsible for the strong adhesion of bcc metal films on the oxygen termination of the surface of aluminum oxide have been analyzed.

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Authors and Affiliations

  1. Institute of Strength Physics and Materials Science, Siberian Branch, Russian Academy of Sciences, Akademicheskii pr. 2/1, Tomsk, 634021, Russia

    V. V. Melnikov & S. E. Kulkova

  2. Tomsk State University, Tomsk, 634050, Russia

    V. V. Melnikov & S. E. Kulkova

Authors
  1. V. V. Melnikov
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  2. S. E. Kulkova
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Correspondence to V. V. Melnikov.

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Original Russian Text © V.V. Melnikov, S.E. Kulkova, 2012, published in Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2012, Vol. 141, No. 2, pp. 345–354.

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Melnikov, V.V., Kulkova, S.E. Adhesion at the interfaces between BCC metals and α-Al2O3 . J. Exp. Theor. Phys. 114, 305–313 (2012). https://doi.org/10.1134/S1063776111160138

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  • DOI: https://doi.org/10.1134/S1063776111160138

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