Ab initio calculations of mechanical and thermodynamic properties for the B2-based AlRE

Ab initio calculations for the total energy and bulk properties of the B2-AlRE (RE = Sc, Y, lanthanide) have been performed at T = 0 K by using the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). The lattice constant, formation enthalpy, density of states, elastic constants, bulk modulus and its pressure derivative are calculated. Poisson’s ratios, Young’s moduli, shear moduli and the ratios of elastic anisotropy are also estimated. The present results are in good agreement with the experimental values and other theoretical calculations available.