The electronic, mechanical and lattice dynamic properties of TiSiY from first-principles calculations

The electronic structure, mechanical and lattice dynamic properties of TiSiY have been investigated using first-principles calculations based on the density functional theory (DFT). The calculated lattice constants of TiSiY are in good agreement with experimental data. The single crystal elastic constants of TiSiY have been calculated and the polycrystalline moduli have been evaluated using Voigt–Reuss–Hill scheme. The calculated electronic densities of state indicate that Ti-3d, Si-3p and Y-4d peaks show evidence for strong hybridization and the bonding charge density on the (0 0 1) and (1 1 0) planes, which also show that metallic characteristics of the bonding between Ti–Ti, and covalent bonding between Y–Si. The phonon dispersion spectrum and phonon density of states of TiSiY have been calculated in the present work, and using quasiharmonic approximation, the Helmholtz free energy, entropy and heat capacity have been estimated.

► The mechanical properties of TiSiY have been investigated. ► The electronic structure of TiSiY shows metallic character of the Ti–Ti bonds. ► The Phonon and phonon density of state for TiSiY have been calculated. ► The Helmholtz free energy, entropy and heat capacity have been estimated.