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

Abstract

The work of separation (W sep), interface energy (γint), 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, γint, 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 γint 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.

The Kinetic Behaviors of H Impurities in the Li/Ta Bilayer: Application for the Accelerator-Based BNCT

“…The surface energies of three low-index surfaces for Li and Ta were calculated using the slab models with two free surfaces and a 16 Å vacuum-layer. To guarantee the thickness of the slab models are sufficed to exhibit the surface characteristics of the bulk materials, convergence tests were carried out, and seven atomic layers were finally applied in the present study [28]. As shown in Table 2, the (100) plane in Li and (110) plane in Ta possess the lowest surface energies, respectively, which is very consistent with previous studies [29,37,38,39,40].…”

“…The optimal d 0 for the Li(100)/Ta(100) and Li(110)/Ta(110) bilayers are 1.612 Å, and 2.214 Å, respectively. The positive W sep values mean that both interfaces are mechanically stable [28]. Meanwhile, the interface energy (γint) was also calculated to evaluate the thermodynamic stability and nucleation resistance of both interfaces.…”

“…The γint values for the Li(100)/Ta(100) and Li(110)/Ta(110) interfaces are 1.606, and 1.245 eV, respectively. Positive γint values mean that both interfaces are thermodynamically stable [28]. Therefore, both Li(100)/Ta(100) and Li(110)/Ta(110) interfaces are mechanically and thermodynamically stable.…”

“…The interface energy (γint) is the excess energy (every unit area) due to the formation of the interface [28]:γint=Eα/β−M×Eαbulk−N×EβbulkAi−γα−γβ where Eα/β represents the total energy of the α / β bilayer with M × α and N × β atoms, γα and γβ represent the surface energies of the α , and β layers, respectively.…”

Novel Interface in CuAg Nanostructure Induced by Size Effect

“…Not surprisingly, the properties of such structures depend strongly not only on the elemental composition and particle morphology but also on how the two elements are organized in the alloy structure . As is known, because of the unique interface effect, the bimetallic Janus nanostructures (JNs) have been considered as one of the most promising materials. − For instance, CuAg JNs display excellent catalytic performance in the water gas shift reaction because of their interface effect, which endows them with enhanced antioxidant ability . Compared with the Ag/N (N = Pd, Ni, Cu, and W) interfaces, the Ag(111)/Ni(111) interface owns the largest quantum conductivity, making it the best candidate for the interface of nanomultilayer electrical contact material .…”