Wetting mechanism of Cu3Ni, Cu3Zn, Cu3Sn on diamond surface: A first-principles calculation

Improving the wettability of copper alloy and diamond is still a challenging task. This paper presents an investigation of the wettability mechanism of Cu3Ni, Cu3Sn, Cu3Zn on diamond surfaces using density functional theory (DFT). The results of the electronic structure show that the wettability mechanism of copper alloy on diamond surfaces is attributed to the enrichment and loss of the electronic pair pattern on the diamond surfaces. Furthermore, partial density of state (PDOS) results implicate the enrichment and loss of electronic pair pattern on diamond surfaces involves the p orbital electronic hybridization. The more the p orbital electronic hybridization of Sn atom and C atom is involved, the better the wettability of Cu3Sn on diamond surfaces will be compared to Cu3Ni, Cu3Zn on the diamond surfaces, which is in good agreement with the results of interface energy.