The mechanical, electronic structure and thermodynamic properties of B2-based AgRE studied from first-principles

Abstract

The lattice constants, formation enthalpies, bulk modulus, elastic constants and electronic structures of B2-based AgRE (RE=Sc, Y and La–Lu) have been calculated by means of first-principles based on the density functional theory. The shear modulus, Young's modulus and Poisson's ratio have been estimated from the calculated elastic constants. The electronic structures were calculated to give insight into the bonding mechanism in AgRE compounds. In addition, the Debye temperature, heat capacity, thermal expansion and Grüneisen parameter of AgRE compounds were obtained by applying the Debye model. The calculated lattice constants, formation enthalpies and elastic constants are all in good agreement with the available experimental data and other theoretical results. The formation enthalpy of B2-AgRE varies linearly with the density of states at the Fermi level.