Study on the interfacial properties of active Ti element/ZrO ₂ by using first principle calculation

Abstract 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.