Ab initio investigation of tensile strengths of metal(1 1 1)/α-Al_2O_3(0 0 0 1) interfaces

摘要

Ab initio calculations using plane wave pseudopotential method within density funtional theory are applied to investigate mechanical and electronic properties of Al-terminated Me(1 1 1)/Al_2O_3(0 0 0 1) (Me = Al, Ag, Cu, Nb) interfaces. Stress–displacement relationships of separation perpendicular to the interface are calculated. It is shown that obtained results such as work of separation and tensile strength can be understood from electronic structure.