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.image (c) 2023 WILEY-VCH GmbH