Theoretical Investigation of the Mechanical, and Thermophysical Properties of Mechanoluminescence Material with Partial Replacement of Li in LixZn1–xO:Nd3+ (0 ≤ x ≤ 0.44)
DOI:
https://doi.org/10.15407/ujpe70.11.805Keywords:
mechanoluminescence material, elastic properties, mechanical properties, ultrasonic properties, thermal propertiesAbstract
The present work explores the mechanical, thermophysical, ultrasonic, and elastic properties of a novel mechanoluminescence (ML) material LixZn1−xO:Nd3+ by Lennard-Jones potential model. The reported elastic and mechanical properties are in good agreement with the further theoretical consequences. The evaluated mechanical properties proclaimed the mechanical stability in the Li additive interval of 0 ≤ x ≤ 0.44. Elastic properties, such as Young’s modulus, bulk modulus, and shear modulus decrease with an increase in the Li concentration from 0 to 0.44. The elastic softening derived from atomic interaction in the covalent bonding, concludes that the elastic softening is promoted by the increase in the Li–O bonding with a weak covalent bonding as the Li concentration increases. As a result of evaluating the B/G and Poisson’s ratio, it is predicted that LixZn1−xO:Nd3+ material possesses the brittle behavior from the Li additive interval of 0 ≤ x ≤ 0.44. Finally, the thermal properties including heat capacity per unit volume (CV) and Debye temperature (θD) are obtained. The coefficient of ultrasonic attenuation, attributed to both the thermoelastic relaxation process and the phonon-viscosity interaction process, has been systematically analyzed for hcp-structured LixZn1−xO:Nd3+ at room temperature. The divulged results of this analysis have been elucidated with the available results of hcp-structuredLixZn1−xO:Nd3+ as well as with other hcp-structured materials.
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