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Stoichiometry and Adhesion of Al/WC

Published online by Cambridge University Press:  21 March 2011

Donald J. Siegel ,
Louis G. Hector Jr.  and
James B. Adams
Donald J. Siegel
Affiliation:
Department of Physics, University of Illinois at Urbana-Champaign, 1110 West Green St., Urbana, IL, 61801.
Louis G. Hector Jr.
Affiliation:
GM Research and Development Center, 30500 Mound Road, P.O. Box 9055, Warren, MI 48090
James B. Adams
Affiliation:
Chemical and Materials Engineering Department, Arizona State University, Tempe, AZ 85287-6006.
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Abstract

We examine the relative stability and adhesion of nonstoichiometric (polar) Al/WC interfaces and WC(0001) surfaces using Density Functional Theory as implemented in a planewave, pseudopo- tential formalism. Relaxed atomic geometries and the ideal work of adhesion were calculated for six different interfacial structures, taking into account both W- and C-terminations of the carbide. Based on the surface and interfacial free energies, we find that both the clean surface and the optimal interface geometry are W-terminated. However, the largest adhesion energies are obtained with the C-termination, consistent with an argument based on surface reactivity.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 677: Symposium AA – Advances in Materials Theory and Modeling–Bridging Over Multiple-Length and Time Scales , 2001 , AA4.25
Copyright
Copyright © Materials Research Society 2001

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References

REFERENCES

[1] Finnis, M. W.. J. Phys: Cond. Mat., 8:5811, 1996.Google Scholar
[2] Siegel, D. J., Hector, L. G. Jr., and Adams, J. B.. Phys. Rev. B, 2001. submitted.Google Scholar
[3] Zhang, W. and Smith, J. R.. Phys. Rev. Lett., 85:3225, 2000.Google Scholar
[4] Dudiy, S. V., Hartford, J., and Lundqvist, B. I.. Phys. Rev. Lett., 85:1898, 2000.Google Scholar
[5] Toth, L. E.. Transition Metal Carbides and Nitrides. Academic Press, 1971.Google Scholar
[6] Siegel, D. J., Hector, L. G. Jr., and Adams, J. B.. Surf. Sci., to be submitted, 2001.Google Scholar
[7] Hohenberg, P. and Kohn, W.. Phys. Rev., 136:864B, 1964.Google Scholar
[8] Kohn, W. and Sham, L. J.. Phys. Rev., 140:1133A, 1965.Google Scholar
[9] Kresse, G. and Furthmüller, J.. Phys. Rev. B, 54:11169, October 1996.Google Scholar
[10] Perdew, J. P. and Zunger, A.. Phys. Rev. B, 23:5048, 1981.Google Scholar
[11] Perdew, J. P., Chevary, J. A., Vosko, S. H. et al. Phys. Rev. B, 46:6671, 1992.Google Scholar
[12] Feynman, R. P.. Phys. Rev., 56:340, 1939.Google Scholar
[13] Hellmann, H.. Einfuhrung in die Quantumchemie. Deuticke, Leipzig, 1937.Google Scholar
[14] Kresse, G. and Hafner, J.. J. Phys: Cond. Mat., 6:8245, 1994.Google Scholar
[15] Louie, S. G., Froyen, S., and Cohen, M. L.. Phys. Rev. B, 26:1738, 1982.Google Scholar
[16] Kresse, G. and Joubert, D.. Phys. Rev. B, 59:1758, 1999.Google Scholar
[17] Liu, A. Y., Wentzcovitch, R. M., and Cohen, M. L.. Phys. Rev. B, 38:9483, 1988.Google Scholar
[18] Rappe, A. M., Rabe, K. M., Kaxiras, E., and Joannopoulos, J. D.. Phys. Rev. B, 41:1227, 1990.Google Scholar
[19] Batyrev, I., Alavi, A., and Finnis, M. W.. Faraday Discuss., 114:33, 2000.Google Scholar
[20] Rapcewicz, K., Chen, B., Yakobson, B., and Bernholc, J.. Phys. Rev. B, 57:7281, 1998.Google Scholar
[21] Zhang, W. and Smith, J. R.. Phys. Rev. B, 61:16883, 2000.Google Scholar
[22] Smith, J. R., Hong, T., and Srolovitz, D. J.. Phys. Rev. Lett., 72:4021, June 1994.Google Scholar