Theoretical prediction of pressure-dependent Elastic, Ultrasonic properties, and Thermo-physical properties of Zinc Metal

This research uses the Lennard-Jones potential model to study the mechanical, thermodynamic, and elastic properties of zinc metal when pressure is applied between 0 and 120 GPa. The obtained elastic properties and mechanical properties agreed with the further theoretical consequences. The evaluated mechanical properties show that Zn metal is mechanically stable, and elastic constants increase up to 60 GPa. An investigation of the elastic modulus indicates that Zn metal possesses a large shear modulus, bulk modulus, and Young’s modulus. The better mechanical properties classify that metal as a likely candidate for a superhard metal at high pressure. As a result of evaluating the B/G and Poisson’s ratio, it is predicted that Zn metal possesses brittle behavior from the 0 to 120 GPa pressure range, and the pressure increases can reduce its brittleness. Finally, the thermal properties, including heat capacity per unit volume (CV) and ΘD (Debye temperature), are obtained under a 0-120 GPa pressure range. The pressure-dependent ultrasonic velocities and attenuation of this metal, Zn, have been evaluated. This zinc metal exhibits its purest form at higher pressures, and its lowest attenuation indicates its ductility.