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，对Cr/Ti掺杂铜基固溶体与金刚石界面处的微观相互作用行为及其形成机制进行了探究。通过研究粘附功和界面结构，揭示了掺杂原子对界面粘附功以及Cr/Ti原子在界面处的扩散与偏析的影响。计算了电子结构，以探讨掺杂元素通过铜基固溶体(100)与金刚石(100)界面反应在原子尺度上提升润湿性和结合强度的作用。本工作的研究成果有望为优化和设计填充合金，以提升钎焊金刚石工具性能提供理论指导。