Theoretical Investigations of Phase Transition, Mechanical, Electrical and Optical Properties of Tic Under Hydrostatic Pressure

Abstract

First-principles calculations of the mechanical, electrical, and optical properties of the NaCl phase of TiC in the pressure range from 0 to 571.6 GPa are carried out in present work. Firstly, the static and dynamic stability of NaCl phase of TiC are studied, and its maximum stable pressure are 571.6 GPa. Meanwhile, the result of elastic modulus shows that with the increase of pressure, the hardness, stiffness as well as elastic anisotropy of NaCl phase of TiC increase. In addition, as the pressure increases, the covalency of TiC gradually increases and it changes from brittleness to toughness. The covalency of TiC gradually increases as the pressure increases. In particular, the optical properties of TiC are calculated, including dielectric function, absorption, reflection, conductivity, as well as loss function, which are useful to extend the application of TiC in optical ceramics and photosensitive sensing.

Keywords: TiC compound, Phase transition, Elastic properties, Electronic structure