Mechanical properties of Al–Co–Cr–Fe–Ni high-entropy alloy: A molecular dynamics simulation

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Molecular dynamics simulations were utilized to investigate the mechanical properties of the Al–Co–Cr–Fe–Ni high-entropy alloy and observe atomic microstructure and internal dislocation line changes under different parameter conditions. The findings demonstrate that the mechanical properties of the AlCoCrFeNi3 high-entropy alloy are significantly superior to those of conventional alloys in ambient temperature. During the tensile process, the face-centered structure undergoes interconversion with other structure types, while the internal dislocation lines gradually increase. The presence of grain boundaries impedes dislocation movement, resulting in lower deformation capacity and tensile strength in polycrystals compared to single crystals. Enhancing Ni content, increasing strain rate, and decreasing temperature during tensile process contributes to the enhancement of the mechanical properties of material. Among these factors, the Ni content exerts the most significant influence on the mechanical properties of the material.