First principles investigations on the mechanical and vibrational properties for the selected B2-AgRE (RE=Sc, Y, La, Ce) intermetallics

Abstract

We calculated the lattice constants, bulk modulus and its pressure derivative, elastic constants of B2- based AgRE (RE=Sc, Y, La, Ce) compounds using first principles calculations based on density Functional theory (OFT). The elastic properties such as Zener anisotropy factor, Young's modulus, Poisson's ratio, and shear modulus were obtained using the calculated elastic constants. To understand bonding properties, the total charge density and Mulliken charge population were calculated. The phonon dispersion curves and one-phonon density of states were obtained and presented. Also, we presented the temperature variations of various thermodynamic properties such as entropy and heat capacity for the AgRE (RE=Sc, Y, La, Ce). We compared our results for AgRE (RE=Sc, Y, La, Ce) intermetallics with the previous data Our calculated results for these compounds agree well with the previous theoretical calculations and the experiments.