Modulation Mechanism of Transition Elements Fe and Mn on the Interface Bonding Performance of Bronze/Diamond Composites

The modulation mechanism of iron (Fe) and manganese (Mn) in transition‐metal elements on the interface bonding and mechanical properties of bronze (Cu3Sn)‐based/diamond composites is investigated through first‐principles calculations. Transition‐elements‐doping scenarios are investigated employing six‐layer slab models. It is revealed that the doping of Fe or Mn can make the Cu3Sn/diamond interface more stable, which effectively improves the wettability of the Cu3Sn/diamond interface based on the calculation results and analysis of interface energy, differential charge density model, and density of states. However, co‐doping with both Fe and Mn weakens the wettability of the Cu3Sn/diamond interface. Finally, wettability tests and microstructure characterizations demonstrate that the doping of Fe and Mn represents an effective approach to controlling the interface bonding performance of bronze/diamond composites. Fe‐ and Mn‐doping effects on the interface binding and mechanical properties of Cu3Sn/diamond composites are studied using first‐principles calculations. Analysis of interface energy, charge density models, and density of states reveals that individual Fe or Mn doping improves Cu3Sn//diamond interface wettability. Conversely, co‐doping weakens Cu3Sn/diamond interface wettability. Wettability tests and microscopic characterization validate these findings.