TY - JOUR ID - TI - Structural, Electronic and Thermal Properties of TiC Compound in Sodium Chloride Structure AU - Abdul-Aziz O. Musa AU - Abdal Sattar K. Hashim AU - Saadi R. Abas AU - Borhan Al Shafay PY - 2015 VL - 11 IS - 1 SP - 9 EP - 14 JO - Iraqi Journal of Applied Physics المجلة العراقية للفيزياء التطبيقية SN - 18132065 23091673 AB - The aim of this work is to investigate some different properties of TiC in the sodium chloride structure. First-principles calculations were performed to study the structural, electronic and thermodynamic properties using the full potential-linearized augmented plane wave plus local orbitals method within the density functional theory.We use both the Wu–Cohen and Engel–Vosko generalized gradient approximations of the exchange-correlation energy that is based on the optimization of total energy and corresponding potential, respectively. Besides, a regular-solution model is used to investigate the thermodynamic stability. In addition, the quasi-harmonic Debye model is used to determine the thermal properties up to 1500 K.

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