Study on the interfacial properties of active Ti element/ZrO2 by using first principle calculation |
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| Authors: | Weibing Guo Haitao Xue Xin Wei Xiaoming Zhang |
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| Affiliation: | 1. School of Materials Science and Engineering, Hebei University of Technology, Tianjin, China;2. State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin, China |
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| Abstract: | Ti element is an important active element in brazing Zirconia ceramic (ZrO2) ceramic. Therefore, the interface bonding mechanism of Ti and ZrO2 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 (Wad), 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 Wad can reach 13.61 J/m2. In the Zr-terminated interface, Ti and Zr form a metal-covalent bond, and the Wad is 5.56 J/m2. At a temperature of 1123K, when the lnPO2 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 ZrO2 is brazed using Ag(Ti) filler metal. |
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| Keywords: | electron behavior first principle calculation interface bonding mechanism work of adhesion ZrO2/Ti |
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