Influence of Al content on the elastic properties and various anisotropies of AlxC rFeCoNiCu high entropy alloys base on the first-principles calculation

Abstract

First-principles density-functional theory was used to analyze the effects of Al on the mechanical properties, stability, elastic constant, and elastic anisotropy of AlxCrFeCoNiCu (x = 0, 0.5, 1, 1.5, 2) HEAs. The calculations of volume modulus, shear modulus, and Young’s modulus show that the increase of Al content can improve the strength of HEAs, and the degree of influence of Al on Young’s modulus of the HEAs is higher than that of shear modulus and volume modulus. The calculations of Cauchy pressure, Paugh ratio, and Poisson’s ratio show that FeCoNiCrCu, Al0.5CrFeCoNiCu, and AlCrFeCoNiCu have good flexibility and plasticity. AlxCrFeCoNiCu HEAs with different Al contents all exhibit elastic anisotropy.