Dynamical study of Debye temperature and combined density of states of TiO2

Abstract

In present paper, it is focused on theoretical study of TiO2 with particular emphasis on vibrational phonon properties by means of van der Waals three-body force shell model (VTBFSM). Present model includes van der Waals interactions (VWI) and three-body interactions (TBI) in the framework of both ion polarizable rigid shell model (RSM) with short-range interactions effective up to the second neighbor. The Coulombic ion–ion interaction contribution to the dynamical matrix is calculated by the Kellerman.1 Therefore, it may be inferred that the present model is the most realistic model for complete harmonic dynamical behavior of the crystals. The lattice dynamical study of phonon properties of transition metal titanium dioxide (TiO2) has been presented by means of VTBFS model. Titanium is an extremely light semiconducting material, exhibiting stable bcc structure in a certain temperature range 0–300 K normal pressures Debye temperature variation and combined density of states (CDS) of TiO2 has been studied in this work. At high temperature, strength and oxidation resistance of Ti alloys has improved. The model predictions are found to be in reasonable agreement with experimental data.2