A comprehensive study of mechanical properties in armchair phosphorene nanotubes using DFT-based finite element analysis

Abstract

In this study, we investigate the mechanical properties of armchair phosphorene nanotubes using a combination of density functional theory (DFT) and the finite element method (FEM). Utilizing DFT, we determine the Young’s modulus, flexural rigidity, and Poisson's ratio of armchair phosphorene nanotubes. Subsequently, employing the finite element method based on the analogy of molecular mechanics and structural mechanics, we extract elemental properties for the finite element model. Our analysis reveals that the Young’s modulus of phosphorene nanotubes is intricately linked to the nanotube radius, demonstrating a dependency that converges as the radius increases. Furthermore, an increase in the aspect ratio of phosphorene nanotubes corresponds to an elevation in their Young’s modulus, with a notable exception for small aspect ratios where the impact on elastic properties is minimal. This research significantly advances our understanding of the mechanical behavior of armchair phosphorene nanotubes, offering insights crucial for unlocking their potential in diverse scientific and technological applications. The observed relationships between Young's modulus and nanotube parameters provide valuable considerations for the design and application of nanomaterials, making our findings relevant and influential in both scientific research and industrial endeavors. © The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature 2024.