采用分子动力学软件LAMMPS，对FeCrAl的碰撞级联过程、缺陷的形成和迁移行为、单晶的拉伸进行了微观尺度的模拟计算。计算发现：FeCrAl合金中缺陷的团簇分数明显低于Fe和FeCr合金，而产生的缺陷却更多，说明Al能降低缺陷团簇的稳定性，抑制其形成；空位跃迁有朝着<100>结构的变化趋势，其次是<111>结构；拉伸过程中，FeCrAl的原子排布先从BCC转向FCC，然后在45°方向形成层错，最后发生断裂。温度越低，FeCrAl单晶的屈服极限越高，但是更早发生断裂，表现为越硬越脆。应变率越大，屈服极限越大，材料越脆，与宏观现象是一致的。Al的含量对FeCrAl单晶的拉伸曲线影响最为显著：Al的含量越高，材料的屈服极限和杨氏模量越高。FeCrAl单晶中，随点缺陷数目的增加，杨氏模量和屈服极限降低，其与缺陷浓度大致呈指数关系。

The molecular dynamics software LAMMPS was used to simulate the collisional cascade process of FeCrAl, the formation and migration behavior of defects, and the stretching of single crystal. It is found that the fraction of defective clusters in FeCrAl alloy is significantly lower than that in Fe and FeCr alloy, but more defects are produced, indicating that Al can reduce the stability of defective clusters and inhibit their formation. The vacancy transition tends to change toward the <100> structure, followed by the <111> structure. During the stretching process, the atomic arrangement of FeCrAl first shifts from BCC to FCC, then forms a delamination at 45°, and finally breaks. The lower the temperature is, the higher the yield limit of FeCrAl single crystal is, but the fracture occurs earlier, which is harder and more brittle. The larger the strain rate, the larger the yield limit and the more brittle the material is, which is consistent with the macroscopic phenomenon. The content of Al has the most significant effect on the tensile curve of FeCrAl single crystal: the higher the content of Al, the higher the yield limit and Young's modulus of the material. In FeCrAl single crystal, the Young's modulus and yield limit decrease with the increase of the number of point defects, and the relationship with defect concentration is approximately exponential.