First-principles investigation on the effects of alloying elements on Cu/Mo interface

The influence of some alloying elements on the adhesion work and electron structure of the Cu/Mo interface was investigated by first-principles calculation. The results show that the work of Cu/Mo interface adhesion can be improved as some elements are introduced, such as W, Cr, and Nb. However, some other elements are unfavorable to the interface adhesion work, such as Y and Ni. The overlap region of states is large and the overlap peaks are strong between W-d and Cu-d compared with those between Mo-d and Cu-d. The reverse is true for the overlap states between Y-d and Cu-d.