Atomic level simulations of the phase stability and stacking fault energy of FeCoCrMnSi high entropy alloy

Abstract

High entropy alloys (HEAs) have many promising properties beneficial to advanced technologies. However, their underlying deformation mechanisms are largely unclear. So, as a first step, we have developed a modified embedded atom method potential for FeCoCrMnSi alloys to study such mechanisms. We predict the phase stability, chemical short-range ordering (CSRO), and stacking fault energy (SFE) of a specific alloy system using molecular dynamics (MD) and hybrid Monte-Carlo and molecular dynamics (MC/MD) simulation techniques. Room temperature MD simulations showed that both the potential energy and free energy of the single phase ε-hcp alloy is marginally more stable than the γ-fcc phase alloy, which resulted in a large, negative SFE. However, the room temperature MC/MD simulation showed an opposite trend where the γ-fcc phase was found to be more stable than the ε-hcp phase, and this resulted in a small, positive SFE. The prediction of the lower energy γ-fcc phase and resultant SFE agreed well with the experimentally reported SFE and phase stability for the Fe40Co20Cr15Mn20Si5 HEA, illustrating the importance of CSRO. Also, the calculated basal SFE of the hcp phase was close to that of the fcc phase. Therefore, the MC/MD implementation is crucial for the proper prediction of the phase stability and structural evolution in this HEA system. Many previous studies showed the ability of hybrid MC/MD technique to obtain consistent structural and configurational information of different alloy systems. The current work illustrates the potential of accelerating HEA materials development by utilizing computational methods based on the MC/MD technique which can reduce time and cost associated with experimental methods.