Ti-Al alloys have good prospects in the aerospace, automobile, and other fields because of their excellent mechanical properties. However, the lack of high temperature oxidation resistance limits their practical applications. Various ways have been used to study their oxidation behaviors. Besides numerous experimental studies focused on the oxidation resistance properties of Ti-Al alloys, theoretical research based on first principles calculations has been carried out on the oxidation mechanisms on the atomic and electronic scales. In recent years, these theoretical studies have provided strong support for understanding the oxidation mechanisms and designing anti-oxidation modification measures. This review will focus on the surface oxidation reactions, element diffusion behaviors and interface bonding properties. The influencing mechanisms of alloying elements on the oxidation properties will be discussed in detail.

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Ti-Al合金氧化行为及合金化影响的第一性原理研究进展

Ti-Al合金因其优异的机械性能在航空航天、汽车等领域具有良好的前景。然而，高温抗氧化性的缺乏限制了它们的实际应用。已经使用各种方法来研究它们的氧化行为。除了大量针对 Ti-Al 合金抗氧化性能的实验研究外，基于第一性原理计算的理论研究已经对原子和电子尺度的氧化机制进行了研究。近年来，这些理论研究为理解氧化机理和设计抗氧化改性措施提供了有力支持。本综述将重点关注表面氧化反应、元素扩散行为和界面结合特性。