Investigation of Thermal Properties of Titanium Carbide and Zirconium Carbide as a Function of Temperature and Pressure Using Density Functional Theory

Titanium carbide (TiC) and zirconium carbide (ZrC) are among well-known transition-metal carbide ceramics which have received great attention in the past decades. This comes from their excellent properties including high melting temperature, extraordinary strength at high temperatures, chemical and mechanical stability, low density and, good resistance to corrosion and oxidation. All these unique and extraordinary features lead to the widespread applications of these compounds, including in cutting tools, information storage technology, hard and thin coatings as protectors of electronic surfaces protector, and optoelectronic devices. In this paper, the structural and thermodynamic properties of titanium carbide and zirconium carbide as a function of temperature and pressure were investigated, by using the density functional theory method and quasi-harmonic Debye model. The obtained structural results by using different equations of state showed that the structural parameters are in good agreement with the experimental results. The investigation of temperature and pressure effects on the bulk modulus indicated that zirconium carbide and titanium carbide have good strength at high temperatures and pressure, respectively. Also, the Gibbs free energy result showed that zirconium carbide remained stable up to high temperatures and this justifies its high melting temperature. Calculations of thermodynamic properties such as Debye temperature, specific heat capacity at constant volume and pressure, and thermal expansion coefficient also represent the good performance of zirconium carbide and titanium carbide compounds at high temperatures and pressures.