Density functional study of TiN compound:
mechanical and thermal properties
A B S T R A C T
Total-energy calculations of TiN compound using first principle full potential-linearized augmented plane wave (FP-LAPW)
plus local orbital method within the density functional theory (DFT). The structural properties at equilibrium are investigated
by using the new form of generalized gradient approximations (GGA_PBEsol) that are based on the optimization of total
energy. For band structure calculations, both GGA and modified Becke-Johnson (mBJ) of the exchange-correlation energy and
potential, respectively, are used. The lattice parameter and mechanical properties of TiN have been determined. We also used a
numerical first-principles calculation of the elastic constants to calculate C11, C12 and C44. Besides this, we are presented the
thermal effects on some macroscopic properties of this compound using the quasi-harmonic Debye model, in which the lattice
vibrations are taken into account. We have obtained successfully the heat capacities, thermal expansion coefficient, Debye
temperature and entropy as a function of temperature at equilibrium pressure. The temperature ranges from 0 to 700 K.
Keywords: FP-LAPW; DFT; Titanium nitride; elastic constants; mechanical properties.
*Corresponding author: Burhan Al Shafaay
