تقرير
Elasticity of Irida-graphene-based and Sun-graphene-based nanotubes: A study by fully atomistic reactive classical molecular dynamics simulations
| العنوان: | Elasticity of Irida-graphene-based and Sun-graphene-based nanotubes: A study by fully atomistic reactive classical molecular dynamics simulations |
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| المؤلفون: | Kalami, Reza, Ferreira, Ramon S., Ketabi, Seyed Ahmad, De Sousa, José M. |
| سنة النشر: | 2023 |
| المجموعة: | Condensed Matter Physics (Other) |
| مصطلحات موضوعية: | Physics - Computational Physics, Condensed Matter - Materials Science, 00-XX, J.2.0, I.6.0 |
| الوصف: | In this work, we present a theoretical investigation of the elasticity properties of new exotic carbon allotropes studied recently called Irida-graphene and Sun-graphene. The Irida-graphene is a new 2D all-sp2 carbon allotrope composed of fused rings containing 3-6-8 carbon atoms. However, The Sun-graphene is a new carbon allotrope analogous to graphene, has a semi-metal nanostructure and presents two Dirac cones in its band structure. Despite being theoretically studied in single-layer (2D), no study of the elastic properties of Irida-graphene-based nanotubes (Irida-CNTs) and Sun-graphene-based nanotubes (Sun-CNTs) has not been studied yet. Thus, we seek to investigate the elastic properties of nanotubes of these new exotic allotropes of carbon in quasi-one-dimensional geometry (1D), nanotubes for different chiralities, diameters and lengths at room temperature. For the development of the theoretical investigation of the elasticity of the Irida-CNTs and Sun-CNTs, we developed a fully reactive (ReaxFF) atomistic classical molecular dynamics simulation method. Our theoretical results obtained in the computational simulations show that the Irida-CNTs nanotubes behave as flexible nanostructure and have a slightly higher value of strain rate than Sun-CNTs. The values of Young's modulus for Irida-CNTs are slightly larger range (640.34 GPa - 825.00 GPa), while the Young's Modulus range of Sun-CNTs is 200.44 GPa - 472.84 GPa, the lower values than those presented for conventional carbon nanotubes (CNT). These findings provide insights into the mechanical behavior of Irida-CNTs and Sun-CNTs and their potential applications in nanoscale devices. |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/2310.02165 |
| رقم الأكسشن: | edsarx.2310.02165 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |