Comprehensive study of Tolanene's mechanical properties: Effects of temperature, layering, orientation, and defects

Abstract

This study explores the mechanical properties of both single-layered and multi-layered tolanene nanosheets via molecular dynamics (MD) simulations. The effects of critical parameters such as size, temperature, and defects on the mechanical behavior of armchair and zigzag configurations of single-layer Tolanene nanosheets are analyzed. Key mechanical properties, including Young's modulus, ultimate stress, fracture stress, and fracture strain, are evaluated based on the stress-strain curve. It is observed that the zigzag configuration exhibits a higher Young's modulus compared to the armchair configuration. However, the armchair structure shows greater ultimate stress than the zigzag configuration. An increase in temperature or the introduction of vacancy defects leads to a degradation of mechanical properties in both configurations. The sensitivity of Young's modulus to temperature is more pronounced in the zigzag configuration than in the armchair, even though the armchair configuration generally has a higher Young's modulus. Additionally, increasing the number of layers in the nanosheets results in an enhancement of Young's modulus, with the armchair configuration showing more significant improvement than the zigzag configuration. The variation in Young's modulus with increasing layers is minimal for the zigzag configuration.