Effects of stacking fault energy on the deformation behavior of CoNiCrFeMn high-entropy alloys: A molecular dynamics study

Tailoring stacking fault energy (SFE) is an effective way for enhancing mechanical properties of certain high entropy alloys (HEAs) such as the prototype Cantor alloy. However, the underlying mechanism, especially the atomistic origins for the enhanced plasticity and strength, is still unclear. In this work, we performed molecular dynamics simulations to investigate the mechanical behavior of Co_xNi_40−xCr₂₀Fe₂₀Mn₂₀ (x = 10, 20, and 30 at. %) HEAs under tensile loading. The results show that the SFE decreases with the increase in Co concentration and favors the formation of continuous stacking fault networks on which multiple plastic deformation carriers including stacking faults, dislocations, twins, and martensitic transformation were sequentially activated. The activation and complex interaction of these multiple carriers mainly contribute to the improved plasticity, and the increased stair-rod dislocations result in the enhanced strength in Co₃₀Ni₁₀Cr₂₀Fe₂₀Mn₂₀ HEA. The current findings may be important for the understanding of SFE effects at the atomistic scale and also shed light on designing of high-performance HEAs.