The prediction of Al2Cu/Cu interfacial structure and properties: A first-principles study

The interfacial structure is critical in the practical application of layered materials. To comprehend the interfacial bonding of Cu/Al layered composites more deeply, the interface binding properties at the Al2Cu(110)/Cu(111) interface were investigated using first-principles calculations. In this work, four different interface models are considered. Among them, the AlA terminal, one of the four terminals on the surface of Al2Cu(110), exhibited the best stability among the Al2Cu/Cu interfaces, with the maximum adhesion work (3.094 J/m2) and the lowest interfacial energy. The Cu-3d and Al-3p states at its interface exhibit hybridization. Electronic analysis has shown that the covalent and metallic bonds between the Al and Cu atoms at the interface are the main sources of the interfacial bonding. The results discussed above offer critical recommendations for enhancing the interfacial stability and strength of Cu/Al layered composites.