Adhesion of metal-carbide/nitride interfaces: Al/TiC and Al/TiN

We employ density functional theory to investigate and compare Al/TiC and Al/TiN interfaces by electronic structures, relaxed atomic geometries and adhesions. The results show that the preferred bonding site is the interfacial At atoms above the ceramic's metalloid atoms for both systems. The calculated adhesion energies are quantitatively in agreement with other calculated and experimental results of At on the carbide and nitride. A detailed comparison of the adhesion energies and relaxed structures shows weaker bonding and less relaxation in the Al/nitride case, which is correlated with the lower surface energy of the ceramic. We have thoroughly characterized the electronic structure and determined that the polar covalent Al3sp-C(N)2s bonds constitute the primary interfacial bonding interaction. The larger overlapping bonding states at the Al/TiC interface reveal the reason why it exhibits relatively larger adhesion energy. Cleavage may take place preferentially at the interface, especially for the Al/TiN, which is in agreement with experimental results.