First-Principles Computational Prediction of Doping to Improve the Properties of Ag/Ni

Abstract Conventional approaches to enhance Ag/Ni contact material performance have involved experimental trial-and-error processes. The research employs computational modeling and experimental verification to investigate how doping enhances the performance of Ag/Ni materials. The Cu, C-doped Ag/Ni(17) interface model was constructed and optimized through first-principles density functional theory calculations. The regulation mechanism of doped elements at the interface is explained based on energy parameter calculations and electronic structure analysis. According to simulations, it is anticipated that C-doped Ag/Ni(17) exhibits the best interfacial bonding strength and the greatest stability, which dovetails with superior wettability and electrical contact capabilities. Subsequently, Cu, C-doped Ag/Ni(17) were prepared using a combination of mechanical alloying process powder mixing and powder metallurgy. The consistency of the interface model with the experimentally prepared contact materials was verified by qualitative analysis of the physical phase structure from X-ray diffraction experiments. The wettability experiments yielded outcomes that align closely with the forecasts of the simulations. The welding force and arc energy experiments demonstrate that the C-doped Ag/Ni(17) exhibits superior welding resistance. The achievement lays a solid theoretical groundwork for the screening of dopant elements, with the ultimate goal of boosting the performance of Ag/Ni materials.