Selecting active elements for filler metal is very important in soldering of ZrO₂ ceramics. In this paper, the effects of Ti, Al, Cu, and Ag active elements on the bonding strength and electronic structures of soldered β‐Sn(100)/ZrO₂(111) interface were studied via the method of first principle calculation. The work of adhesion (W_ad) results show that the O₂‐terminated interface is more stable than other kinds of interfaces. Then, the atoms of Ti, Al, Cu, and Ag were doped into the interface by replacing the Sn atom in situ. It is found that additions of Ti, Al, and Cu atoms can increase the W_ad, and Ag atom has the opposite effect. From the results of heat of segregation, doping Ti and Al into the interface is stable in thermodynamics and doping Cu and Ag is not stable. The forming of strong ionic‐covalent Ti‐O and Al‐O bonding contributes to the increase of the interfacial adhesion strength. The calculation results indicate that Ti and Al can act as active elements in Sn to solder ZrO₂. The Ti‐O and Al‐O compounds formed at interface can improve the wetting and bonding between Sn‐based solder and ZrO₂ ceramics.

中文翻译：

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Ti，Al，Cu和Ag掺杂对焊接的β-Sn（100）/ ZrO2（111）界面结合性能的影响研究

在ZrO ₂陶瓷的焊接中，选择填充金属的活性元素非常重要。本文采用第一性原理计算方法研究了Ti，Al，Cu和Ag活性元素对β- Sn（100）/ ZrO ₂（111）钎焊界面结合强度和电子结构的影响。粘附功（W _ad）的结果表明，O ₂端接的界面比其他种类的界面更稳定。然后，通过原位置换Sn原子将Ti，Al，Cu和Ag原子掺杂到界面中。发现添加Ti，Al和Cu原子可以增加W _ad，而Ag原子具有相反的作用。从偏析热的结果来看，向界面中掺杂Ti和Al的热力学稳定，而掺杂Cu和Ag的不稳定。牢固的离子共价Ti-O和Al-O键的形成有助于界面粘合强度的提高。计算结果表明，Ti和Al可以作为Sn中的活性元素与ZrO ₂钎焊。在界面处形成的Ti-O和Al-O化合物可以改善Sn基焊料与ZrO ₂陶瓷之间的润湿和结合。