A comparable study of Fe/Cu interfaces by first-principles method: The surface energy, work of adhesion and electronic structures

Iron–Copper composite was prepared by casting method, and the interface bonding strength of Fe and Cu was investigated. In this paper, density functional theory (DFT) based on first-principle was carried out to analyze two different atomic stacking sequences (Cu-on-Fe and Cu-center-Fe) on the interface properties, including electronic density of states, charge density difference and partial density of states. The results show that with the larger work of adhesion (Wad), the Cu-center-Fe interface is more stable than Cu-on-Fe interface. It can be found that the bonding energy of the interface is the larger and stable interface when the Fe atom on the Fe (001) plane is bound to the Cu (001) plane, and Fe–Cu metal bond is formed at the interface and the bonding strength of the interface is increased. The EDS analysis on the Fe/Cu interface reveals the element distribution in the fusion zone is relatively uniform.