Interfacial Stability and Electronic Properties of Ag/M (M = Ni, Cu, W, and Pd) and Cu/Cr Interfaces

摘要

The work of separation (W-sep), interface energy (gamma(int)), and electronic properties of Ag/M (M = Ni, Cu, W, and Pd) and Cu/Cr interfaces are systematically studied by using first-principles calculations. Three criteria, W-sep, gamma(int), and the quantum conductivity (G), have been proposed for the suitable electrical contact materials. The results indicate that Ag(111)/Ni(111), Ag(100)/W(100), and Ag(111)/W(110) interfaces have comparatively larger W-sep and lower positive gamma(int) among all the interfaces, which demonstrates that Ag/Ni and Ag/W interfaces are more suitable as nano-multilayer electrical contact materials than other interfaces. Moreover, the Ag(111)/Ni(111) interface has the largest G and the best dispersing arc ability among these three interfaces, and thus, it is chosen as the best candidate for the interface of nano-multilayer electrical contact material.