The interfacial reaction between diamond (100) surface and CuNi-based filler alloys containing Cr by first-principles calculations

In this work, calculations were performed by the functional principles of density functional theory (DFT). The adsorption and reactions of Cu, Ni, Cr, and C of commonly used filler alloys on the diamond (100) surface were systematically investigated. First, preferential adsorption sites of Cu, Ni, Cr, or C on the diamond (100) surface and their interactions were investigated to reveal the differences in the adsorption capacities and mechanisms of these elements in combination with their electronic structures. Meanwhile, the subsequent interfacial reactions were analyzed based on the adsorption of Cu, Ni, Cr, and C. The results of this work are expected to provide theoretical guidance for the optimization and design of filler alloys, thus improving the performance of brazed diamond tools.

本研究基于密度泛函理论（DFT）的泛函原理开展计算工作。系统研究了常用钎料合金中的铜（Cu）、镍（Ni）、铬（Cr）与碳（C）在金刚石(100)晶面的吸附行为与反应过程。首先，针对铜、镍、铬、碳在金刚石(100)晶面的优先吸附位点及其相互作用展开研究，结合各元素的电子结构，揭示其吸附能力与吸附机制的差异。同时，基于上述四种元素的吸附行为，对后续发生的界面反应进行分析。本研究结果可为钎料合金的优化与设计提供理论指导，进而提升钎焊金刚石工具的使用性能。