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Advances in Nano Research Volume 15, Number 1, July 2023 , pages 59-65 DOI: https://doi.org/10.12989/anr.2023.15.1.059 |
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Studying the influences of mono-vacancy defect and strain rate on the unusual tensile behavior of phosphorene NTs |
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Hooman Esfandyari, AliReza Setoodeh, Hamed Farahmand, Hamed Badjian and Greg Wheatley
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| Abstract | ||
| In this present article, the mechanical behavior of single-walled black phosphorene nanotubes (SW-αPNTs) is simulated using molecular dynamics (MD). The proposed model is subjected to the axial loading and the effects of morphological parameters, such as the mono-vacancy defect and strain rate on the tensile behavior of the zigzag and armchair SW-αPNTs are studied as a pioneering work. In order to assess the accuracy of the MD simulations, the stress-strain response of the current MD model is successfully verified with the efficient quantum mechanical approach of the density functional theory (DFT). Along with reproducing the DFT results, the accurate MD simulations successfully anticipate a significant variation in the stress-strain curve of the zigzag SW-αPNTs, namely the knick point. Predicting such mechanical behavior of SW-αPNTs may be an important design factor for lithium-ion batteries, supercapacitors, and energy storage devices. The simulations show that the ultimate stress is increased by increasing the diameter of the pristine SW-αPNTs. The trend is identical for the ultimate strain and stress-strain slope as the diameter of the pristine zigzag SW-αPNTs enlarges. The obtained results denote that by increasing the strain rate, the ultimate stress/ultimate strain are respectively increased/declined. The stress-strain slope keeps increasing as the strain rate grows. It is worth noting that the existence of mono-atomic vacancy defects in the (12,0) zigzag and (0,10) armchair SW-αPNT structures leads to a drop in the tensile strength by amounts of 11.1% and 12.5%, respectively. Also, the ultimate strain is considerably altered by mono-atomic vacancy defects. | ||
| Key Words | ||
| DFT; energy storage devices; knick point; mono-vacancy defect; single-walled beta phosphorene nanotubes; strain rate; molecular dynamics | ||
| Address | ||
| Hooman Esfandyari, AliReza Setoodeh and Hamed Badjian: Department of Mechanical and Aerospace Engineering, Shiraz University of Technology, Shiraz 71555, Iran Hamed Farahmand: Department of Mechanical Engineering, Kerman Branch, Islamic Azad University, Kerman, Iran Greg Wheatley: College of Science and Engineering, James Cook University, Townsville QLD Australia | ||