The investigation of structural, vibrational properties of and phonon properties of Ti3Al and Y3Al compounds within the density functional theory

In this study, structural, electronic and vibrational properties of Ti3Al and Y3Al compounds have the structure of Au3Cu (Ll2) were calculated using Generalized Gradient Approximation include in density functional theory (DFT) and ab-initio pseudopotantial methot. The calculated equilibrium lattice constants, bulk modulus and the pressure derivatives of bulk modules (dB/dP) were compared with earlier studies. From the electronic band structure and density of states spectra drawing obtained lattice constants it was absorved that both compound exibited metallic characters. Phonon frequencies of Ti3Al and Y3Al have been calculated and drawn along several lines of high symmetry in the Brillouin zone for the first time in this study. The phonon frequencies of both compounds calculated in L12(Au3Cu) phase come out to be stable.