Theoretical Prediction of Thermodynamic Functions of TiC: Morse Ring-Shaped Potential

Abstract

In this work, we theoretically predict thermodynamic properties of titanium carbide (TiC). To this end, we have analytically solved the Schrodinger equation with the Morse ring-shaped potential using Pekeris approximation. We have obtained energy eigenvalues for the potential using the generalized parametric Nikiforov–Uvarov (UV) procedure. Using the obtained energy eigenvalues, we could analytically determine the partition function of TiC. Then, we have calculated thermodynamic properties of the molecule such as specific heat at constant pressure and volume, entropy, internal energy and enthalpy and compared our results with simulation and experimental data. Our results clarify that the calculated enthalpy for the molecule is in excellent agreement compared to the experimental data in a wide temperature range when we consider the Morse ring-shaped potential. The specific heat at constant volume and internal energy using the Morse ring-shaped potential has good agreement with simulation data. Entropy of TiC molecule is in fairly agreement with experimental. Our theoretical model does not make a good prediction about the specific heat at constant pressure of TiC molecule.