Effects of Cu, Cu3Sn, Cu6Sn5 on Interfacial Properties between Cu–Sn Alloys and Diamond

The interfacial properties of the Cu‐based intermetallic compounds and diamond abrasives remain a challenging task in fabricating high‐performance Cu‐based diamond‐grinding wheels and, herein, the effects of Cu, Cu 3 Sn, and Cu 6 Sn 5 on interfacial properties between Cu–Sn alloys and diamond (111) are aimed to be investigated. The stable three‐layer slab models are established based on density‐functional theory (DFT). The interface energy, electronic density, electronic localization function (ELF), and density of state (DOS) are calculated and analyzed. It is shown that Cu 6 Sn 5 is a critical intermetallic compound to affect interfacial properties. The degree of hybridization of the Cu 6 Sn 5 (100)/diamond (111) model is the strongest among all models, which leads to lower interface energy and better wettability. Herein, theoretical guidance for fabricating Cu‐based diamond‐grinding wheels by adjusting the sintering temperature and formula of the Cu‐based binder to achieve the proper interface strength are provided.