Ti element is an important active element in brazing Zirconia ceramic (ZrO 2 ) ceramic. Therefore, the interface bonding mechanism of Ti and ZrO 2 was studied by using first principles calculation. Two kinds of interfaces with different termination and stacking sequence were established, and the interfacial bonding mechanism was studied using work of adhesion (W ad ), electronic behavior and interface energy. The results show that in the O-terminated interface, Ti and O form a strong ion-covalent bond at the interface, and the W ad can reach 13.61 J/m 2 . In the Zr-terminated interface, Ti and Zr form a metal-covalent bond, and the W ad is 5.56 J/m 2 . At a temperature of 1123K, when the lnP O2 is larger than e −17 , the O-rich interface is more stable in thermodynamics. Therefore, under the experimental condition, the interface tends to form Ti-O compounds when ZrO 2 is brazed using Ag(Ti) filler metal.
K E Y W O R D Selectron behavior, first principle calculation, interface bonding mechanism, work of adhesion, ZrO 2 /Ti