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.本研究采用第一性原理方法（first-principles methods），探究铬（Cr）/钛（Ti）掺杂铜基固溶体与金刚石之间界面的微观相互作用行为及形成机制。通过对粘附功与界面结构展开分析，揭示掺杂原子对界面粘附功的影响，以及Cr、Ti原子在界面处的扩散与偏析行为。通过计算电子结构（electronic structures），从原子层面剖析掺杂元素通过铜基固溶体(100)晶面与金刚石(100)晶面的界面反应，对润湿性（wettability）与结合强度（bond strength）的强化作用。本研究结果可为优化与设计钎料合金（filler alloys）、提升钎焊金刚石工具（brazed diamond tools）性能提供理论指导。