Molecular Dynamics Simulation of the Dynamic Mechanical Behavior of FeNiCrMn High-Entropy Alloy

HR Liu and NN Yang and S Xiao and H Zhang and S Zhao and K Ma and N Mi, NANOMATERIALS, 15, 624 (2025).

DOI: 10.3390/nano15080624

High-entropy alloys (HEAs) exhibit excellent properties such as high strength, good ductility, superior corrosion resistance, and thermal stability, making them highly promising for applications in the aerospace, energy, and automotive industries. Among them, the FeNiCrMn HEA demonstrates outstanding corrosion resistance while eliminating the expensive Co element present in the "Cantor" alloy, significantly reducing costs. However, current research on the FeNiCrMn HEA has primarily focused on its corrosion resistance, with relatively limited studies on its mechanical properties. This paper investigated the effects of different crystal orientations, temperatures, and strain rates on the mechanical properties and plastic deformation mechanisms of an equiatomic FeNiCrMn HEA using molecular dynamics simulations. The results revealed that the FeNiCrMn HEA exhibited significant anisotropy under loading along different orientations, with the maximum yield stress observed along the <11-1> direction. During the elastic stage, all crystals maintained a single FCC structure. As strain increased, yielding occurred, accompanied by a sudden drop in stress, which was attributed to the generation of dislocations. The mechanical properties of the FeNiCrMn HEA were highly sensitive to temperature variations. Elevated temperatures intensify atomic thermal vibrations, making it easier for atoms to deviate from their equilibrium positions and facilitating dislocation nucleation and movement. Consequently, the yield strength and yield strain decreased with increasing temperature. In contrast, the yield strength of the FeNiCrMn HEA was relatively insensitive to strain rate variations. Instead, the strain rate primarily affected the alloy's flow stress. During tensile loading, higher strain rates led to higher dislocation densities. When the stress stabilized, the flow stress increased with the strain rate. These findings provide a theoretical foundation for the future development of FeNiCrMn HEAs.

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