Ab-Initio Study of the Local Bonding at Metal-Ceramic Heterophase Boundaries


The adhesion geometries of the (100) heterophase boundaries between the metals Al or Ag and spinel (MgAl2O4) were determined by density-functional calculations employing a mixed-basis pseudopotential method. The results compare well with high-resolution transmission-electronmicroscopy studies which were carried out in parallel. An analysis of the calculated electronic structures shows that the strong adhesion of Al on spinel is mediated by directional bonding. The comparatively weak interaction of spinel with Ag is dominated by polarization effects which can be classified as originating from an image-charge interaction. Additionally, the effects of changes in stoichiometry and of segregated substitutional atoms at the interface were analyzed in terms of the excess of the corresponding component at the interface. The implications for the geometric structure and the related mechanical properties at the metal-ceramic junctions are discussed.

This is a preview of subscription content, access via your institution.


  1. [1]

    R. Schweinfest, F. Ernst, T. Wagner, and M Rifihle, J. Microsc., 194, 142, (1999).

    CAS  Article  Google Scholar 

  2. [2]

    S. Köstlmeier, C. Elsässer, B. Meyer, and M. W. Finnis, phys. stat. sol. (a) 166 417 (1998).

    Article  Google Scholar 

  3. [3]

    S. Köstlmeier, C. Elsässer, B. Meyer, and M. W. Finnis, Mat. Res. Symp. Proc. Vol.492, 97 (1998); S. Köstlmeier and C. Elsässer, Interface Science, in press.

    Article  Google Scholar 

  4. [4]

    S. Köstlmeier and C. Elsässer, J. Phys.: Condens. Matter, in press.

  5. [5]

    J. Bischof, D. Scherer, S. Herminghaus, and P. Leiderer, Phys. Rev. Lett 77, 1536 (1996).

    CAS  Article  Google Scholar 

  6. [6]

    R. V. Kasowski, F. S. Ohnuchi, and R. H. French, Physica B 150, 44 (1988); K. Nath and A. B. Anderson, Phys. Rev. B 39, 1013 (1989); P. Alemany, R. S. Boorse, J. M. Burlitch, and R. Hoffmann, J. Phys. Chem 97, 8464 (1993); G. L. Zhao, J. R. Smith, J. Raynolds, and D. J. Srolovitz, Interface Science 3, 289 (1997).

    CAS  Article  Google Scholar 

  7. [7]

    Q. Guo and P. J. Møller, Surf. Sci. 244, 228 (1991); M. Gautier, L. Pham-Van and J. P.Durand, Europhys. Letters 18, 175 (1992); C. Scheu, G. Dehm, H. Müllejans, R. Brydson, and M.Rahle, Microsc. Microanal. Microstruct. 6, 19 (1995); G. Dehm, C. Scheu, G. Möbus, R. Brydson, and M. Ruhle, Ultramicroscopy 67, 207 (1997).

    CAS  Article  Google Scholar 

  8. [8]

    P. J. Feibelman, J. A. Appelbaum, and D. R. Hamann, Phys. Rev. B 20, 1433 (1979).

    CAS  Article  Google Scholar 

  9. [9]

    P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).

    Article  Google Scholar 

  10. [10]

    S. G. Louie, K.-M. Ho and M. L. Cohen, Phys. Rev. B 19, 1774 (1979); C. Elsösser, N. Takeuchi, K. M. Ho, C. T. Chan, P. Braun and M. Föhnle, J. Phys.: Condens. Matter 2, 4371 (1990); K. M. Ho, C. Elsöser, C. T. Chan and M. Föhnle, J. Phys.: Condens. Matter 4, 5189 (1992); B. Meyer, C. Elsösser and M. Föhnle, Fortran90 Program for Mixed-Basis Pseudopotential Calculations for Crystals (MPI für Metallforschung Stuttgart, unpublished).

    CAS  Article  Google Scholar 

  11. [11]

    D. Vanderbilt, Phys. Rev. B 32, 8412 (1985).

    CAS  Article  Google Scholar 

  12. [12]

    H. Monkhorst and J. D. Pack, Phys. Rev. B, 8, 5747, (1978).

    Google Scholar 

Download references

Author information



Corresponding author

Correspondence to S. Köstlmeier.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Köstlmeier, S., Elsässer, C. Ab-Initio Study of the Local Bonding at Metal-Ceramic Heterophase Boundaries. MRS Online Proceedings Library 586, 43 (1999). https://doi.org/10.1557/PROC-586-43

Download citation