AB INITIO STUDY OF PHONON DISPERSION AND ELASTIC PROPERTIES OF L1(2) INTERMETALLICS Ti3Al AND Y3Al
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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.