Insight into the wetting and interfacial behavior of Cu-Ti/ZrB2 system: A combined experimental and DFT calculation. Issue 13 (October 2021)

• Record Type: Journal Article
• Authors: Zhang, Xiangzhao; Xu, Puhao; Wu, Xinyue; Gui, Xinyi; Liu, Guiwu; Zhang, Mingfen; Meng, Haining; Qiao, Guanjun
• Is Part Of: Journal of the European Ceramic Society. Volume 41:Issue 13(2021)
• Page Start: 6213
• Page End: 6222
• Publication Date: 2021-10
• Subjects: ZrB2 -- Cu-Ti alloys -- Wettability -- Interface -- First-principles calculation; Ceramic materials -- Periodicals; Composite materials -- Periodicals; Matériaux céramiques -- Périodiques; Composites -- Périodiques; Ceramic materials; Composite materials; Periodicals; Electronic journals; 666.05
• DOI: 10.1016/j.jeurceramsoc.2021.06.002
• Languages: English
• ISSNs: 0955-2219

Abstract

Highlights: The wetting of the Cu‒Ti alloys on ZrB2 substrate at different temperatures is addressed. The aggregation of (Ti) solid solution layer at interface results in the excellent wettability of the Cu-Ti/ZrB2 system. The enhanced adhesive strength is mainly attributed to the strong hybridization between the Ti-3 d orbital and B-2 p orbital. 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.