First Principles Study On The TiN/BN/TiN interface

摘要

To obtain a understanding of the deform mechanism and ideal strength in superhard nanocomposites nc-TiN/aBN. we studied, using the first-principles calculation method, the geometrical stucture, the electronic density and the tensile stress-strain response of a theoretical interfacial system TiN/BN/TiN, which consists of two TiN slabs and one sandwiched BN monolayer. The calculated results show that Friedel oscillations weaken the Ti-N interplanar bonds next to the interface, where decohesion happens. A comparison with the TiN/SiN/TiN interface was done, showing that the orientation has the huger influence on the tensile strength of TiN/BN/TiN interface.