Insight into the wetting and interfacial behavior of Cu-Ti/ZrB2 system: A combined experimental and DFT calculation

Abstract The wetting of ZrB2 ceramic by molten pure Cu, Cu-(20, 30, 40, 50 at.%)Ti alloys were performed by the sessile drop method under vacuum of ∼4 × 10−4 Pa in the 1030−1070 °C temperature range. The wetting and interfacial behaviors of Cu-Ti/ZrB2 systems were analyzed and discussed. Furthermore, the work of adhesion and electronic properties of the Cu(1 1 1)/ZrB2(0 0 0 1) and Ti(0 0 0 1)/ZrB2(0 0 0 1) atomic interfaces were quantitatively evaluated by first-principles method. The wettability is significantly improved with the Ti concentration or wetting temperature increasing as a result of the formation of (Ti) solid solution at interface. The calculated results show that the B-terminated ZrB2 (0 0 0 1) surface is preferable to bond with Ti(0 0 0 1) surface, and the electronic structure reveals that the dominant interfacial bonding is the Ti-B ionic bond for the Ti/B-terminated ZrB2 interface.