O. Musa, A., Sattar K. Hashim, A., R. Abas, S., Al Shafay, B. (2015). Structural, Electronic and Thermal Properties of TiC Compound in Sodium Chloride Structure. , 11(1), 9-14.
Abdul-Aziz O. Musa; Abdal Sattar K. Hashim; Saadi R. Abas; Borhan Al Shafay. "Structural, Electronic and Thermal Properties of TiC Compound in Sodium Chloride Structure". , 11, 1, 2015, 9-14.
O. Musa, A., Sattar K. Hashim, A., R. Abas, S., Al Shafay, B. (2015). 'Structural, Electronic and Thermal Properties of TiC Compound in Sodium Chloride Structure', , 11(1), pp. 9-14.
O. Musa, A., Sattar K. Hashim, A., R. Abas, S., Al Shafay, B. Structural, Electronic and Thermal Properties of TiC Compound in Sodium Chloride Structure. , 2015; 11(1): 9-14.

Structural, Electronic and Thermal Properties of TiC Compound in Sodium Chloride Structure

Iraqi Journal of Applied Physics
Article 1, Volume 11, Issue 1, 2015, Pages 9-14
Authors
Abdul-Aziz O. Musa; Abdal Sattar K. Hashim; Saadi R. Abas; Borhan Al Shafay
Abstract
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.
Keywords
LAPW; DFT; TiC; Elastic constants
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