Theoretical Evaluation of Thermal Properties of TiO2 Anatase and Rutile by using Einstein-Debye Approximation

Abstract

In this work, we propose a new approach to accurate calculation of heat capacities at constant volume and pressure of TiO2 anatase and rutile. The evaluation model is based on the Einstein-Debye approximation which has been extensively used in solid state physics. The application of proposed approach to anatase and rutile titanium dioxide computations results is shown to be well numerically satisfactory. This approach is valid in wide temperature ranges and can be suggested for accurate evaluation of thermal properties of solids. The calculation results are in well agreement with the literature values reported by other studies.