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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.

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References

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