MODERN PHYSICS LETTERS B, vol.27, no.30, 2013 (SCI-Expanded)
In this paper, the structural, elastic and phonon properties of Ti3Al and Y3Al in L1(2)( Cu3Al) 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.