First-principles study of the tensile and fracture of the Al/TiN interface

Employing the density functional theory, we investigate the tensile and fracture processes of the Al/TiN(0 0 1) interface. The simulation presents directly the strain–stress relationship, the ideal tensile strength and the process of bond breaking of the system. Through the analysis of deformation, we find that the softer Al layers deform larger than the harder TiN layers during the tensile process. And fracture occurs between the interface and the sub-interface Al layers. In addition, the results show that during the tensile process, the ripple of the interfacial TiN layer decreases gradually with the increment of the strain. Charge transfer was detected from the Al to TiN layers near the interface area during the tensile process by means of charge density and density of states analyses. The charge transfer affects the fracture process. Compared to our previous study of the Al/TiN(1 1 1) interface, the Al/TiN(0 0 1) interface has smaller work of adhesion and larger tensile strength than the Al/TiN(1 1 1) interface. Our investigation shows that the fractures of the Al/TiN(0 0 1) and (1 1 1) interface systems both happen in the Al layers near the interface.