Summary: First-Principles Study of MetalCarbide/Nitride Adhesion: Al/VC vs. Al/VN
Donald J. Siegel
Department of Physics, University of Illinois at Urbana-Champaign,
1110 West Green St., Urbana, IL, 61801.
Louis G. Hector, Jr.
GM Research and Development Center,
30500 Mound Rd., P.O. Box 9055, Warren, MI 48090.
James B. Adams
Chemical and Materials Engineering Department, Arizona State University,
Tempe, AZ 85287-6006.
(Dated: July 16, 2001)
We have performed Density Functional calculations to investigate the adhesion and electronic structure at
interfaces between Al and the refractory transition metal nitrides/carbides VN and VC in order to understand
the significance of the ceramic's metalloid component upon interfacial properties. We find that for both systems
the preferred bonding site places the metal interfacial atoms above the ceramic's metalloid atoms, and that
adhesion energies are comparable to those found for other metals (Ti, Ag) on MgO. The differences in magnitude
and rank-ordering of the adhesion energies for the two interfaces are rationalized in terms of the the surface
energies of the ceramics. Analysis of the charge density and density of states reveals that covalent AlC/N