Ab initio investigation of tensile strengths of metal(1 1 1)/α-Al₂O₃(0 0 0 1) interfaces

Abstract

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)/Al₂O₃(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.

Keywords:

• Al₂O₃-metal interface
• tensile test
• ab initio
• fracture

Acknowledgments

Support from the DFG through Collaborative Research Centre 716 (Project B.2) and from ISPMS SB RAS (Project III.23.1.2.) and from TSU (Project 2.3684.2011) is gratefully acknowledged. Computations were performed partly using the SKIF-Cyberia supercomputer of TSU, Tomsk.