Nature of metal-ceramic adhesion: computational experiments with Co on TiC
By means of first-principles computational experiments, the microscopic mechanism of metal-carbide adhesion is revealed. Density-functional-theory results for the Co /TiC(001) interface show the interface bonding to be dominated by Co-C bonds. The effective number of bonds is controlled by an interplay between lattice mismatch and relaxation effects. The particular strength of the Co-C bond is explained in terms of interface-induced features of the electronic states, in particular, a novel metal-modified covalent bond. The calculated adhesion strength agrees well with results of wetting experiments.
Dudiy
SV
Department of Applied Physics, Chalmers University of Technology and Goteborg University, SE-412 96 Goteborg, Sweden.
Hartford
J
Lundqvist
BI