A study of shape and size dependent thermodynamic properties of cuxal1-x nanomaterials

Abstract

This study utilizes the Qi and Wang model to examine the thermophysical properties of nanomaterials with varying shapes and sizes. Specifically, the model is applied to CuxAl1-x nanomaterials to determine cohesive energy, incorporating the shape factor (α). Cohesion energy has been employed to estimate key parameters, including melting temperature, Debye temperature, specific heat capacity and energy band gap. Here x is concentration of doping. These computed properties are analyzed for spherical, hexahedral, tetrahedral and octahedral nanomaterials. Results indicate that three prominent properties such as cohesive energy, melting temperature, and Debye temperature show decreasing trend as with the decrease in grain size, while the specific heat capacity, melting entropy and band gap energy increase with decrease in grain size. Computed values point to the reliability of the proposed bond model. These findings will enhance the understanding of the thermal behaviors of mixed nanomaterials, reinforcing their potential technological applications. The theoretical study of these properties of mixed nanomaterials is significant for future use of these materials as there is lack of experimental data for mixed materials.