Computation of stability, elasticity and thermodynamics in equiatomic AlCrFeNi medium-entropy alloys

Abstract

We investigated the phase stability, elastic and thermodynamic properties of equimolar medium-entropy alloys (MEAs) AlCrFeNi by performing first-principles calculations in combination with quasi-harmonic Debye–Gruneisen model. Both body-centered cubic (BCC) and face-centered cubic structures in ferromagnetic (FM) and non-magnetic states are described using the special quasirandom structures technique. All the considered MEAs can form single-phase solid solutions and are dynamically stable, and FM BCC AlCrFeNi is the most stable. The elastic moduli including bulk modulus B, shear modulus G and Young’s modulus E of AlCrFeNi are calculated by first-principles and estimated by using the rule of mixtures (ROM) from their pure components. The lattice constants a of first-principles calculations are well reproduced by ROM. The obtained B and G of the two methods are close to equality lines with a minor scatter. The relevant free energies’ contributions including structural, configurational, vibrational and electronic excitations are taken into account to calculate the equilibrium lattice constants a, volumetric thermal expansion coefficient α, Debye temperature ΘD, constant volume heat capacity Cv, vibrational entropy Svib, electronic entropy Selec, vibrational Helmholtz free energies Fvib and electronic Helmholtz free energies Felec of AlCrFeNi MEAs at finite temperature. The thermodynamic properties strongly depend on crystal structures and magnetic states, and FM BCC AlCrFeNi shows the largest Svib and α, and the lowest Fvib among the considered MEAs. Finally, electronic density of states is analyzed to clarify the physical origin of AlCrFeNi MEAs with different crystal structures and magnetic states.