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First-principles calculations of the total energy and elastic properties of the L1 2 -based Al 3 RE (RE = Sc, Y, Lanthanide) at T = 0 K are performed by using the projector augmented-wave method within the generalized gradient approximation. The lattice constants, formation enthalpies, elastic constants and bulk modulus of the L1 2 -based Al 3 RE are obtained. Young's modulus, shear modulus and Poisson's ratios are also estimated in the present work. By using the Debye – Grüneisen model, the Debye temperatures, Grüneisen constants and the sound velocity are obtained for the L1 2 -based Al 3 RE. All the calculated results are in good agreement with experimental values and other theoretical calculations available.

First-principles calculations of the thermodynamic and elastic properties of the L1 2 -based Al 3 RE (RE = Sc, Y, La–Lu)