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.

在本项研究中，计算基于密度泛函理论（DFT）的功能原理进行。对常用填充合金中的Cu、Ni、Cr和C在金刚石（100）表面的吸附和反应进行了系统的探讨。首先，研究了Cu、Ni、Cr或C在金刚石（100）表面的优先吸附位点及其相互作用，以揭示这些元素结合其电子结构所表现出的吸附能力及机制差异。同时，基于Cu、Ni、Cr和C的吸附，分析了后续的界面反应。本研究的结果有望为填充合金的优化与设计提供理论指导，从而提升钎焊金刚石工具的性能。