Ab initio calculation of the total energy and elastic properties of Laves phase C15 Al2RE (RE = Sc, Y, La, Ce-Lu)

Abstract

Ab initio calculations for the total energy and elastic properties of the C15-type Al2RE (RE = Sc, Y, Lanthanide) at T = 0 K have been performed by using the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). The lattice constants, formation enthalpies, elastic constants, bulk modulus and its pressure derivatives of the C15-type Al2RE are obtained. Poisson's ratios, Young's modulus, shear modulus and the ratios of elastic anisotropy are also estimated in the present work. By using the Debye-Grüneisen model, the Debye temperatures, Grüneisen constants and the coefficients of thermal expansion at T = 300 K are obtained for the C15-type Al2RE. The present calculated results are in good agreement with reported experimental values and with other theoretical calculations available as well. © 2008.