First-principles study of shear behavior of Al, TiN, and coherent Al/TiN interfaces

摘要

In this ab initio work, density functional theory was used to calculate the ideal shear strengths of pure Al, pure TiN, the Al/TiN interfacial region, and Al/TiN multilayers. The ideal shear strength of the Al/TiN interface was found to vary from very low (on the order of the ideal shear strength of Al) to very high (on the order of the ideal shear strength of TiN), depending on whether the TiN at the interface was Ti- or N-terminated, respectively. The results suggest that the shear properties of Al/TiN depend strongly on the chemistry of the interface, A1:N versus Al:Ti terminations. Nevertheless, for the Al/TiN multilayers, the ideal shear strength was limited by shear in the Al layer away from the interface, even when the individual layer thickness is less than a nanometer.