| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
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Atomistic Simulations Linked to Experiments to Understand Mechanical Behavior: A MPMD Symposium in Honor of Professor Diana Farkas
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| Presentation Title |
Effects of Geometric Parameters and Temperature on Mechanical Properties of Single-Walled Carbon Nanotubes by Molecular Dynamics Simulation |
| Author(s) |
Lida Najmi, Zhong Hu |
| On-Site Speaker (Planned) |
Lida Najmi |
| Abstract Scope |
Carbon nanotubes (CNTs) are an advanced form of carbon known for their exceptional properties. In this study, molecular dynamics (MD) simulations were performed based on the Large-scaled Atomic/Molecular Massively Parallel Simulator (LAMMPS). In addition, tensile and compression tests were performed on SWNTs with different diameters under different strain rates and temperatures based on the reactive empirical bond order (REBO) potential to understand their effects on the SWNT’s mechanical behavior. It was observed that Young's modulus and tensile strength decrease with increasing diameter of SWNTs. As the chiral angle increases, tensile strength increases, while Young's modulus decreases. The simulations were repeated at different temperatures and different strain rates to investigate the effects of temperature and strain rate, respectively. The results show that the SWNT’s ultimate tensile strength increases with increasing strain rate. It is also seen that when stretching SWNTs at higher temperatures, they fail at lower stresses and strains. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nanotechnology, Modeling and Simulation, Mechanical Properties |