Computational Design of High-Entropy Alloys: An atomistic simulation & CALPHAD approach

Abstract

To increase the strength of representative equiatomic CoCrFeMnNi HEAs (high entropy alloys), many researchers have attempted to generate a secondary phase or to maximize solid-solution hardening effects. Because V is a strong sigma (σ) and body-centered cubic (bcc) phase stabilizer and has a relatively large atomic size, the addition of vanadium (V) could be an effective way to achieve both effects. For the high strength HEA design with vanadium, the effect of individual elements on solid solution hardening should be clarified. We first investigate the effect of individual elements on solid solution hardening based on an atomistic simulation technique. The CALPHAD-type thermodynamic approach also be utilized to control the second phase. The applicability of the present computational approach for the advanced HEA design is demonstrated with experimental confirmation.