Ab initio study of phonon dispersion and elastic properties of L1 _2 intermetallics Ti_3Al and Y_3Al

摘要

In this paper, the structural, elastic and phonon properties of Ti _3Al and Y_3Al in L1_2(Cu_3Al) phase are studied by performing first-principles calculations within the generalized gradient approximation. The calculated lattice constants, static bulk moduli, first-order pressure derivative of bulk moduli and elastic constants for both compounds are reported. The phonon dispersion curves along several high-symmetry lines at the Brillouin zone, together with the corresponding phonon density of states, are determined using the first-principles linear-response approach of the density functional perturbation theory. Temperature variations of specific heat in the range of 0-500 K are obtained using the quasi-harmonic model.