First-principles adhesive energies were used to derive interfacial potentials for the Al/SiC(111) interface. In order to describe the directional covalent bonds at the interface, a potential model was suggested which comprised both two-body and three-body terms. The former was a parameter-free potential obtained by a lattice inversion method, and the latter was of modified Stillinger–Weber potential form. These potentials were used to study the positions of misfit dislocations in the Al/SiC(111) interface. There was a coherent Al interlayer on the interface plane, and the dislocation appeared on the Al side.

Interfacial Potentials for Al/SiC(111). H.Zhao, N.Chen, L.Yao: Journal of Physics - Condensed Matter, 2009, 21[22], 225002