Investigation on the interface characteristic between WC(001) and diamond(111) by first-principles calculation

In this paper, the WC(001)/diamond(111) interface properties are calculated by the first principles considering the C- and W-terminated WC(001) surfaces, the WC(001)/diamond(111) calculation model is established. Analyze its adhesion work, interface energy, electron density difference, Mulliken population and density of states. The results showed that: from the interface energy, the surface energy of the C-terminated WC(001) structure is always higher than that of the W-terminated, which the W-terminated WC(001) structure is more stable than the C-terminated; from the adhesion work, the C-terminated WC(001)/diamond (111) surface configuration has the larger adhesion work and smaller interface energy; according to the electron density difference, Mulliken population and density of states, the CC bond of the C-terminated WC (001) interface is attributed to the hybridization of C-2p orbital and has a strong covalent bond, while the interface WC bond of the W-terminated interface comes from the hybridization of C-2p orbital and W-3d orbital and has a mixed bond (ionic bond and weak covalent bond). [Display omitted] •The WC(001)/Diamond(111) interface properties are calculated by the first principles.•The W-terminated WC(001) structure is more stable than the C-terminated.•The C-terminated WC(001)/Diamond (111) surface configuration has the larger adhesion work and smaller interface energy.•The CC bond of the C-terminated WC (001) interface is attributed to the hybridization of C-2p orbital and has a strong covalent bond.