Strong Bonding Effect and Zinc Segregation at Al/Fe Bimetallic Composite Interfaces: A First-Principles Study

The focus of this first-principles study is to clarify the interface structure and interaction of Al/Fe bimetal interface by comparing the interfacial properties of Zinc segregation or not. In the first place, the interfaces with strong bonding between aluminum and iron were characterized by atomic structure and energetics, which is including different terminals between the interfaces. In the next step, by comparing the charge density difference and electron state density of different models, we find that the heteromorphic Al(110)/Fe(110) HCP stacking mode which relaxed by Al(110)/Fe(110)OT shows the strongest bond and strong covalent bond characteristics. Finally, we investigate the effect of Zn on the stability and bonding of interface, where we find that The interface shows better adhesion when zinc is segregated on the aluminum side of the interface, and the adhesion of the interface is positively correlated with the segregation energy of zinc at the interface site.