Theoretical investigation on mechanical, thermal, and ultrasonic properties of epitaxial nanostructured ZrN layers growth on MgO (001) substrate

Abstract

In the present study, we calculated the elastic, mechanical, and thermo-physical properties of Zirconium Nitride (ZrN)/Magnesium Oxide (MgO) (001) nanostructures in the temperature range of 50∼300 K using higher-order elastic constants. With two fundamental factors, nearest-neighbor distance and hardness parameter, in this temperature range, the second-and third-order elastic constants (SOECs and TOECs) are estimated using the Coulomb & Born-Mayer potential. The computed values of SOECs have been used to calculate Young's modulus, thermal conductivity, Zener anisotropy, bulk modulus, thermal energy density, shear modulus, and Poisson's ratio to assess the thermal and mechanical properties of the ZrN/MgO (001) nanostructured layer. Additionally, SOECs are used to calculate the wave velocities for shear as well as longitudinal modes of propagation along crystalline orientations <100>, <110>, and <111> in these temperature ranges. The temperature-dependent Debye average velocity, hardness, melting temperature, and ultrasonic Grüneisen parameters (UGPs) were evaluated. The fracture/toughness (B/G) ratio in the current investigation was greater than 1.75, indicating that the ZrN/MgO (001) nanostructured layer was ductile in this temperature range. The selected materials fully satisfied the Born mechanical stability requirement. At this ambient temperature, it has been computed how long thermal relaxation takes to complete and how ultrasonic waves are attenuated by thermo-elastic relaxation and phonon-phonon interaction mechanisms. These results, in combination with other well-known physical properties, can be applied to the non-destructive testing of materials for various industrial applications such as microelectronic devices, optical coatings, batteries, and solar cells.