Adhesion, bonding and electronic properties of Ti/Zr doped c-BN(100)/Cu(100) interfaces: A first-principles study

In this work, calculations were performed using the principles of density functional theory (DFT). The effect of the addition of active elements Ti/Zr on the c-BN/Cu interface was systematically investigated. Firstly, the effect of Ti/Zr addition on the interfacial work of adhesion was investigated to reveal the difference in work of adhesion when different active elements are doped at different positions in Cu-based solid solution. At the same time, the structural and electronic properties of the interface are further studied based on the work of adhesion to reveal the interface reaction at the atomic level. The results of this work are expected to provide theoretical guidance for the optimization and design of filler alloys to improve the performance of brazed c-BN tools.