First-principles study of W–TiC interface cohesion

• W–TiC interfaces with one overlayer possess high interface strength.
• Negative interface energies serve as driving force for interface diffusion.
• Interface orientation has an important effect on interface cohesion.
• W(110)–TiC(100) interfaces are more preferred than W(100)–TiC(100).
• Electronic structures give a deep understanding of cohesion properties.

First principles calculation reveals that the W–TiC interfaces with one overlayer possess high interface strength and are thermodynamically stable with negative interface energies, which could serve as the driving force for interdiffusion of W and TiC. It is also found that interface orientation should have an important effect on interface cohesion, i.e., the W(110)–TiC(100) interfaces are not only energetically more favorable with lower interface energies, but also possess higher interface strength than the corresponding W(100)–TiC(100) interfaces, suggesting that the W(110)–TiC(100) interfaces should be more preferred in actual applications. Moreover, the electronic structures would give a deep understanding of cohesion properties of various W–TiC interfaces, and the derived results agree well with experimental observations in the literature.