Pressure-Dependent Elastic, Mechanical, Thermo-Physical and Ultrasonic Properties of Titanium Diboride

Titanium diboride's thermo-physical and ultrasonic properties are theoretically studied at various pressures. The Lennard–Jones Potential model technique approach is used to evaluate the second and third-order elastic constants (SOECs and TOECs) of TiB2 compound at different pressures (0–100GPa). The evaluated SOECs are used to determine particular orientation with the unique axis. The pressure-dependent elastic constants are studied, and it was observed that the elastic constants of the titanium diboride compound increase monotonically as pressure increases. The hexagonal TiB2 compound is mechanically stable at pressures according to Born elastic stability criteria. The hardness, ultrasonic attenuation, thermal conductivity, anisotropy constants, ultrasonic velocity and melting point of TiB2 compound are evaluated using estimated SOECs. The computation has been also satisfactory in estimating the density, lattice characteristics and Debye temperature under various pressures. The Voigt–Reuss–Hill method was used to compute elastic constants such as Young's modulus (Y), bulk modulus (B), shear modulus (G), and Poisson's ratio under the same pressure range.