The simulation of adhesion, stability, electronic structure of W/ZrB2 interface using first-principles

Abstract

The optimal electronic structure of W(110)/ZrB2(001) interface was investigated using first-principles based on density functional theory. The ideal work of adhesion (Wad) and interface energy (γ) was calculated for six different interfacial structures, taking into account both Zr- and B-terminations of the boride. The interfacial electronic structure including charge density distribution, states of density (DOS), and Mulliken population was simulated to determine the nature of metal/boride bonding. The results showed that the most stable interface geometry is B-termination, in accord with other theoretical observations. Meanwhile, the adhesion strength of the metal/ceramic interfaces is closely related to the atomic type at the surface layer of the ceramic.