Compression behavior of FeNiCrCoCu and FeNiCrCoMn high entropy alloys under varying temperatures: A molecular dynamics analysis

In this study, molecular dynamics simulations have been used to computationally analyze the microstructure evolution, deformation process, and mechanical characteristics of the high-entropy alloys (HEAs) FeNiCrCoCu and FeNiCrCoMn under uniaxial compression. Molecular dynamics is used to examine deformation twinning, dislocation evolution, and the phase transition from FCC to HCP for both high-entropy alloys. The effect of temperature has been considered. FCC to HCP phase transformation is the primary deformation behavior at the early plastic stage. The technique of spontaneous nucleation of stacking faults is the primary approach to the FCC HCP phase change for producing plasticity. According to the findings, the phase changes from its initial single face-centered cubic (FCC) structure to a body-centered cubic (BCC), hexagonally close-packed (HCP), and amorphous structure, and as the strain increases, particularly after the yield strain, the atoms with BCC, HCP, and amorphous structures grow while the atoms with FCC structure shrink. Temperature rises have an adverse impact on both HEAs’ compressive properties, including their Young’s modulus, yield stress, and yield strain. The findings offer a fundamental knowledge of plastic deformation in FCC FeNiCrCoCu and FeNiCrCoMn HEAs and are qualitatively congruent with experiments.