First-principles study on adhesive work, electronic structures and mechanical properties of Cr/Ti-doped Cu(100)/diamond(100) interfaces

In this work, the first-principles methods were used to investigate the microscopic interaction behavior and formation mechanism of the interface between the Cr/Ti-doped Cu-based solid solution and diamond. The adhesive work and interface structures were investigated to reveal the effect of the doped atoms on the adhesive work of the interface and the diffusion and segregation of Cr/Ti atoms at the interface. The electronic structures were calculated to investigate the effect of doped elements on enhancing the wettability and the bond strength through interface reaction between Cu-based solid solution(100) and diamond(100) 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 diamond tools.