Investigation on the interface characteristic between ZrC (111) and diamond (111) surfaces by first-principles calculation

摘要

The interface structure, interfacial stability and wettability, as well as bonding characteristics of ZrC(111)/ diamond(111) interfaces have been investigated systematically by performing first-principles calculations. Taking into account two terminations of ZrC (111) and three types of stacking sequences, six possible interface models were investigated. The calculated results indicated that the interface configuration, which C-termination ZrC(111) surface occupies on the bridge of diamond (111) surface, is the most stable and favorable structure with the largest adhesion work and smallest interface energy among six different models. Furthermore, the C termination ZrC (111) surface is considered to wet well on diamond (111) surface based on the results of calculated contact angles. Moreover, it can be concluded from electron density difference and density of states that the most stable interface configuration is mainly composed of interfacial covalent C-C bond hybridized by C 2p orbits.