Young's Modulus Variation of Carbon Nanotubes Due to Defects Associated with Atomic Reconstruction of Random Vacancies

作者：Rahmandoust Moones^*; Oechsner Andreas

来源：Journal of Computational and Theoretical Nanoscience, 2015, 12(9): 2281-2286.

DOI：10.1166/jctn.2015.4020

• Nanomechanical Modeling
• Finite Element Method
• Carbon Nanotubes
• Defects
• Stone-Wales Defect
• Vacancy
• Elastic Properties

This paper studies the effect of three different types of defects on the Young's modulus of zigzag and armchair single-walled carbon nanotubes. The defects are randomly introduced into the structure with a maximum distribution density of 2%. The defects include monovacancies, before and after reconstruction of dangling bonds, resulting finally to the Stone-Wales defect. As the length of model effects computation time significantly, finite element models are created in pristine and very short tube lengths to investigate the effect of model length on the results obtained. The investigation shows that the introduction of defects generally weakens the elastic strength of tubes but to rather different degrees. However, the structure is capable of restoring its elastic strength by rearranging its atoms in form of the Stone-Wales defect. The use of shorter nanotube models on the other hand can lead to accurate results if appropriate cylindrical boundary conditions are defined.

• 出版日期2015-9