建立了典型高Al含量和低Al含量的Fe-Cr-Al合金的分子动力学计算模型，并对其在1200℃高温水蒸气氧化过程进行了分子动力学计算模拟，基于分子动力学计算模拟结果揭示Fe-Cr-Al合金高温水蒸气氧化过程，并对该氧化过程进行热力学分析及验证。对于典型低Al的Fe-13Cr-2Al合金，经过分子动力学计算发现，其1200℃高温水蒸气氧化后产生的Al2O3线体积百分比为氧化层线体积的33%，难以有效阻止O原子的扩散，Fe-13Cr-2Al合金基体的高温水蒸气氧化反应将不断进行。Fe-Cr-Al合金的高温水蒸气氧化过程主要分为3个阶段。

The molecular dynamics model of Fe-Cr-Al alloy with high Al content and low Al content was established, and the high temperature water vapor oxidation process of Fe-Cr-Al alloy at 1200℃ was simulated by molecular dynamics calculation. Based on the simulation results, the high temperature water vapor oxidation process of Fe-Cr-Al alloy was revealed. The thermodynamic analysis and verification of the oxidation process were carried out. For the typical Fe-13Cr-2Al alloy with low Al, the molecular dynamics calculation shows that the volume percentage of Al2O3 line generated by the 1200℃ high temperature water vapor oxidation is 33% of the volume of the oxide layer line, which is difficult to effectively prevent the diffusion of O atoms, and the high temperature water vapor oxidation reaction of Fe-13Cr-2Al alloy matrix will continue. The high temperature steam oxidation process of Fe-Cr-Al alloy can be divided into three stages.