First-Principles Study on the Cu/Fe Interface Properties of Ternary Cu-Fe-X Alloys.

The supersaturated Fe in Cu is known to reduce the electrical conductivity of Cu severely. However, the precipitation kinetics of Fe from Cu are sluggish. Alloying is one of the effective ways to accelerate the aging precipitation of Cu-Fe alloys. Nucleation plays an important role in the early stage of aging. The interface property of Cu/-Fe is a key parameter in understanding the nucleation mechanism of -Fe, which can be obviously affected with the addition of alloying elements. In this paper, first principles calculations were carried out to investigate the influence of alloying elements on the interface properties, including the geometric optimizations, interfacial energy, work of adhesion and electronic structure. Based on the previous research, 14 elements including B, Si, P, Al, Ge, S, Mg, Ag, Cd, Sn, In, Sb, Zr and Bi were selected for investigation. Results showed that all these alloying elements tend to concentrate in the Cu matrix with the specific substitution position of the atoms determined by the binding energy between Fe and alloy element (X). The bonding strength of the Cu/-Fe interface will decrease obviously after adding Ag, Mg and Cd, while a drop in interfacial energy of Cu/-Fe will happen when alloyed with Al, B, S, P, Si, Ge, Sn, Zr, Bi, Sb and In. Further study of the electronic structure found that Al and Zr were not effective alloying elements.