The environmental degradation of materials at high temperatures limits the useful life of different industrial components and hinders the development of more economical and environmentally friendly processes for the energy production. Despite the importance of this phenomena, a model to predict lifetime of materials that degrade due to high-temperature corrosion has up till now been lacking due to limitations of the computational possibilities and the complex nature of oxidation. In the present work we develop some strategies to model high-temperature corrosion in Fe-based alloys using the Calphad (Calculation of Phase Diagrams) approach. It is proposed that kinetic-based simulations for oxidation of Al and Cr can accurately represent the lifetime of the protective layers in FeCrAl and FeCr alloys at different temperatures in air. The oxide systems are in addition investigated by equilibrium calculations. The corrosion mechanisms of FeCr and FeCrAl alloys are discussed based on theoretical and experimental knowledge.

材料在高温下的环境降解限制了不同工业部件的使用寿命，并阻碍了更经济、更环保的能源生产工艺的发展。尽管这种现象很重要，但由于计算可能性的限制和氧化的复杂性质，到目前为止还缺乏预测因高温腐蚀而降解的材料的寿命的模型。在目前的工作中，我们开发了一些使用 Calphad（相图计算）方法模拟铁基合金高温腐蚀的策略。提出基于动力学的 Al 和 Cr 氧化模拟可以准确地表示 FeCrAl 和 FeCr 合金在空气中不同温度下保护层的寿命。此外，还通过平衡计算研究了氧化物系统。基于理论和实验知识讨论了 FeCr 和 FeCrAl 合金的腐蚀机制。