The removal of interfacial oxides is essential in solid-state bonding to obtain high-performance joints. A recent work reported that the dissolution of MnCr₂O₄ at the hot compression bonding (HCB) interface of 316LN stainless steel improved the mechanical properties of joints. The evolution behaviors of interfacial oxides behind it should be further understood. In this study, the thermodynamic stability of MnCr₂O₄ and decomposition mechanisms of interfacial oxides in HCB was studied by combining the first-principles calculations with thermodynamics approach. The results obtained within GGA + U method were compared with experiments and in a good agreement with previous calculated results. The predicted stability region of MnCr₂O₄ was built by drawing the Mn-Cr-O phase diagram. The transition of its possibly coexisting binary oxides was understood in detail with respect to the environmental conditions. The interfacial oxides evolution in HCB process was proposed based on the variation of oxygen chemical potential. It predicted that MnCr₂O₄ forms during the heating period of HCB with the presence of binary oxides of Mn and Cr. All possible interfacial oxides decompose into metal phases and oxygen atoms when \( \Delta \mu_{\text{O}} \) is below − 386.97 kJ/mol.

中文翻译：

---

热压键合中界面氧化物热力学分解的第一性原理研究

界面氧化物的去除对于固态粘合以获得高性能接头至关重要。最近的一项工作报道，MnCr ₂ O ₄在316LN不锈钢的热压键合（HCB）界面处的溶解改善了接头的机械性能。其背后的界面氧化物的演化行为应进一步理解。本研究通过结合第一性原理计算和热力学方法研究了MnCr ₂ O ₄的热力学稳定性和界面氧化物在六氯苯中的分解机理。将GGA + U方法获得的结果与实验进行比较，并与先前的计算结果高度吻合。MnCr的预测稳定区通过绘制Mn-Cr-O相图来构建₂ O ₄。关于环境条件，已详细了解了其可能共存的二元氧化物的转变。基于氧化学势的变化，提出了六氯苯过程中界面氧化物的演化。可以预见，在HCB加热期间，存在Mn和Cr二元氧化物的情况下会形成MnCr ₂ O ₄。当\（\ Delta \ mu _ {\ text {O}} \）低于− 386.97 kJ / mol时，所有可能的界面氧化物都会分解为金属相和氧原子。