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.

本研究基于密度泛函理论（Density Functional Theory, DFT）的原理开展计算工作，系统探究了活性元素钛（Ti）/锆（Zr）掺杂对c-BN/Cu界面的影响。首先，本研究考察了Ti/Zr掺杂对界面粘附功的影响，以揭示不同活性元素在铜基固溶体不同位置掺杂时界面粘附功的差异；与此同时，本研究基于界面粘附功进一步分析了界面的结构与电子性质，以揭示原子尺度下的界面反应过程。本研究的成果有望为优化与设计钎料合金、提升钎焊c-BN刀具的性能提供理论指导。