Effects of Al and La elements on mechanical properties of CoNiFe0.6Cr0.6 high-entropy alloys: a first-principles study

Effects of Al and La elements on mechanical properties of CoNiFe0.6Cr0.6 high-entropy alloys (HEAs) with face-centered cubic (FCC) structure were investigated by first-principles calculations. The variation curves of relevant physical parameters, including lattice constants, formation enthalpy, elastic constants, elastic modulus, Poisson's ratio, Pugh's ratio, Cauchy pressure, anisotropy factors, Vickers hardness, yield strength, and energy factor, as a function of Al and La concentration were discussed in detail. Results show that the resistances to bulk, elastic, and shear deformation decrease with the increase of Al and La concentration. The addition of Al and La can improve the plasticity and ductility of HEAs. Meanwhile, with the increase of Al and La concentration, the metallic characteristic of atomic bonding strengthens and the anisotropy of materials increases. Moreover, the energy factor indicates that the addition of Al and La could promote dislocation nucleation. This study provides a guideline for further research on non-equiatomic CrFeCoNi series HEAs with designed mechanical properties.