摘要
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 tem-perature 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 as-sess 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 frac-ture/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 me-chanical 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.
