First-principles study of W-TiC interface cohesion

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. (C) 2015 Elsevier B.V. All rights reserved.