Effect of Vacancy Defect on Mechanical Properties of Single Wall Carbon Nanotube

Carbon nanotubes (CNTs) are cylindrical nanostructures formed by rolling a graphene sheet—a hexagonal lattice of carbon atoms—into a tube. Based on the rolling direction, CNTs are categorized as armchair, zigzag, or chiral. The chiral vector, derived from the graphene lattice, defines the CNT’s structure, with chiral CNTs denoted by indices (n, m), where m > 0 and m ≠ n. The mechanical properties and structural stability of CNTs are highly sensitive to defects and impurities within their atomic framework. Among these, point defects such as single-atom vacancies are the most prevalent and can significantly degrade mechanical performance. These defects alter stress distribution, reduce stiffness, and impair strength, thereby limiting the functional reliability of CNTs in advanced applications such as nanocomposites, sensors, and electronic devices. This study examines the influence of vacancy defects on CNT mechanical behavior through a multiscale modeling framework. Molecular dynamics (MD) simulations are conducted using LAMMPS, with structural visualization via Visual Molecular Dynamics (VMD). Concurrently, a finite element (FE) model is developed in ANSYS, where the CNT is idealized as a space frame of elastic beam elements representing carbon–carbon bonds. The integration of atomistic and continuum approaches offers a comprehensive understanding of defect-induced mechanical degradation. The MD and FEM results are in strong agreement with findings in existing literature, validating the adopted methodology. These findings contribute valuable insights into the design and optimization of CNT-based materials for high-performance engineering applications.