On the martensitic transformation in Fe$_{x}$Mn$_{80-x}$Co$_{10}$Cr$_{10}$ high-entropy alloy

Abstract: High-entropy alloys (HEAs), and even medium-entropy alloys (MEAs), are an intriguing class of materials in that structure and property relations can be controlled via alloying and chemical disorder over wide ranges in the composition space. Employing density-functional theory combined with the coherent-potential approximation to average over all chemical configurations, we tune free energies between face-centered-cubic (fcc) and hexagonal-close-packed (hcp) phases in Fe${x}$Mn${80-x}$Co${10}$Cr${10}$ systems.~Within Fe-Mn-based alloys, we show that the martensitic transformation and chemical short-range order directly correlate with the fcc-hcp energy difference and stacking-fault energies, which are in quantitative agreement with recent experiments on a $x$=40~at.\% polycrystalline HEA/MEA. Our predictions are further confirmed by single-crystal measurements on a$x$=40at.\% using transmission-electron microscopy, selective-area diffraction, and electron-backscattered-diffraction mapping. The results herein offer an understanding of transformation-induced/twinning-induced plasticity (TRIP/TWIP) in this class of HEAs and a design guide for controlling the physics behind the TRIP effect at the electronic level.