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.