Calculation of the thermodynamic properties of B2 AlRE (RE=Sc, Y, La, Ce–Lu)

First-principles calculations for the total energy and elastic constants of the B2-type 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 Debye temperatures, Grüneisen constants, the temperature dependences of the Gibbs free energy, coefficients of thermal expansion, heat capacities are obtained for the B2-AlRE within the Debye–Grüneisen model. The activation energy of self-diffusion, Poisson's ratio, Debye sound velocities are also evaluated for the B2-AlRE in the present work.