Phase stability and deformation behavior of AlCoCr0.3FexPd2.3 high entropy alloys with identical valence electron concentration

The present theoretical exploration unfolds opportunities to unravel phase stability along with deformation modes for AlCoCr0.3FexPd2.3 high entropy alloys (HEAs) with a broad range of various Fe content (0.5 to 14) through invariable valence electron concentrations (VEC). Although, the paired sigma-forming element (PSFE) parameter showed the absence of σ phase formation, it was found, amidst all selected HEAs, the alloys with Fe ≥ 6.5 place in solid solution + intermetallic region, in which volume fraction of face-centered cubic (FCC) solid solution increases with enhancing Fe content. Investigation of generalized stacking fault curves and twinning formation criteria determine that, twinning formation for studied HEAs decreases with increasing Fe content. In such cases, it was suggested that dislocation-mediated slip and martensitic transformation likely overcome the plastic deformation. In order to have a reliable framework for electronic properties in selected HEAs, density of states (DOS) and total charge density calculations have been applied. Accordingly, HEAs with higher Fe content showed more stable structures due to decremental rates of DOS curves. [Display omitted] •Effects of Fe on phase stability and deformation behavior were studied using DFT.•Fe element is FCC stabilizer for AlCoCr0.3FexPd2.3 high entropy alloys.•The PSFE parameter is employed to predict the susceptibility to sigma phase formation.•The HEA with higher Fe content demonstrated optimized performance.