Molecular dynamics simulations of tensile properties for FeNiCrCoCu high-entropy alloy

Molecular dynamics (MD) method is employed to simulate the tensile process of uncracked and cracked FeNiCrCoCu high-entropy alloy (HEA) under NVT and NPT ensembles for different temperatures, strain rates, and Cu element contents. The results indicate that during tensile process, the FCC structure and the irregular atomic structure can be transformed into each other. Under the different ensembles, the degree of mutual transformation among atoms and the degree of amorphization of these two models are different. An increase in temperature or Cu element content can reduce the mechanical properties of HEA, while an increase in strain rate can enhance the mechanical properties of HEA. The presence of cracks can accelerate the plastic deformation of HEA. When the model fractures, a decrease of FCC structure results in a generation of dislocations, however, when the model does not fracture, the reduction of FCC structure can accelerate the generation rate of dislocations.