Studying the influences of mono-vacancy defect and strain rate on the unusual tensile behavior of phosphorene NTs

H Esfandyaria and A Setoodeh and H Farahmand and H Badjian and G Wheatley, ADVANCES IN NANO RESEARCH, 15, 59-65 (2023).

DOI: 10.12989/anr.2023.15.1.059

In this present article, the mechanical behavior of single-walled black phosphorene nanotubes (SW-& alpha;PNTs) 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-& alpha;PNTs 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-& alpha;PNTs, namely the knick point. Predicting such mechanical behavior of SW-& alpha;PNTs 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-& alpha;PNTs. The trend is identical for the ultimate strain and stress-strain slope as the diameter of the pristine zigzag SW-& alpha;PNTs 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-& alpha;PNT 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.

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