First-principles calculation of phase stability and elastic properties of CrxMoNbTiV refractory high-entropy alloys

Abstract

Compared with traditional alloys, high-entropy alloys (HEAs) have been widely studied because of their unique phase formation rules and excellent physical properties. This work used the first-principle calculation method to study the effect of Cr content on the phase formation, stability, and mechanical properties of MoNbTiV refractory HEAs (RHEAs). The structural model of CrxMoNbTiV (x = 0.00, 0.25, 0.50, …, 2.00) RHEAs was constructed by the virtual crystal approximation method. The structural model was geometrically optimized using the Cambridge Sequential Total Energy Package code, and the structures’ binding energy, enthalpy of formation, and elastic constants were calculated. The results show that the CrxMoNbTiV RHEAs can form a stable body-centered cubic structure, and the addition of Cr significantly impacts the lattice constant, elastic constant, plastic toughness, and elastic anisotropy of the alloy. At the same time, the three-dimensional surface map of Young’s modulus anisotropy is also drawn.