Investigation on the structural, elastic, electronic, thermodynamic, and vibrational properties of the full heusler Sc2XAl (X =Cd and Zn): An ab initio study

Abstract

The structural, mechanical, electronic, thermodynamic, and phonon characteristics of Sc2CdAl and Sc2ZnAl in L21 phase were the main focuses on this investigation. The density of states (DOS) and electronic band spectra signify the metallic behavior of the L21 phase of both materials. The impact of atomic arrangement with respect to the Wyckoff sites on the mechanical stability were additionally studied. The elastic constants of Sc2CdAl and Sc2ZnAl alloys indicated that these alloys convened Born mechanical stability criteria. Using the density functional perturbation theory's first-principle linear response method, complete phonon spectra have been acquired. Moreover, the quasi-harmonic approximation, specific heat capacity at constant volume, the internal free energy, entropy, and vibrational free energy variations of Sc2CdAl and Sc2ZnAl as full Heusler alloys have been utilized in examination the change over the temperature between 0 and 800 K. Both alloys might find application in real industrial applications.