Cohesion properties of W-ZrC interfaces from first principles calculation

Six interface models are constructed and used to find out the cohesion properties of W-ZrC interfaces through first principles calculations. It is revealed that interface orientation has an important effect on heat of formation and interface strength of W-ZrC interfaces, i.e., the W(110)-ZrC(111) interfaces with the Kurdjumov-Sachs (KS) relationship are not only energetically more favorable with more positive heats of formation, but also possess higher work of separation. Electronic structure calculations also show that the W-C bond fundamentally determines the magnitude of the interface cohesion between W and ZrC. The derived results are in good agreement with experimental observations in the literature, and could provide a deep understanding of cohesion properties of W-ZrC interfaces.