Insight into Geometry-Controlled Mechanical Properties of Spiral Carbon-Based Nanostructures

Abstract

The spiral structures of carbon-based materials such as coiled carbon nanotube (CCNT) and graphene helicoid have attracted great attention for use in electrical and mechanical nanodevices. There are a couple of main reasons for this attitude such as striking properties and behavioral diversity with regard to the ever-increasing need for miniaturization of devices. In this research, using atomistic simulations, the effects of geometric parameters (e.g., cross-sectional shape, pitch angle, inner diameter, and outer diameter) on the mechanical properties of CCNT are studied. Interestingly, the results show that the mechanical properties (e.g., Young’s modulus, stretchability, etc.) have a heavy reliance on CCNTs’ geometric parameters. The stretching of the CCNT increases with the raising inner radius. Geometric changes affect the various stages that the CCNTs encounter during tensile and compression tests. The different mechanical behavior of various types of CCNTs leads to their diverse applications. Thus, these results can give an insight to design and develop new-generation nanodevices.

Modeling and Analysis of the Geometry‐Dependent Mechanical and Thermal Properties of Coiled Carbon Nanotubes

“…All the atomic structures of coiled CNTs with various parameters via PFC modeling can be found at https://github.com/YanChen32/Coiled‐carbon‐nanotubes.git. Compared with previous works, [ 32,46 ] the atomic structures of coiled CNTs obtained by PFC modeling possess more perfect and smooth helical configurations, covering an arbitrary combination of geometrical parameters, i.e., CNT radius r , coil pitch l , and coil radius R , as shown in Figure 1c.…”

“…The vdW‐induced nonuniform deformation and phase transformations are widely investigated for coiled CNTs. [ 18,32,51 ]…”

“…[ 31 ] Sharifian found that the stretching of the coiled CNTs increased with the increase of inner radius. [ 32 ] Moreover, the roles of CNT‐chirality [ 18 ] and chemical doping [ 33 ] on the mechanical behaviors of coiled CNTs were also investigated via MD simulations. Those studies clearly show that the mechanical properties of coiled CNTs vary with their geometrical configurations.…”

Optimizing Structural and Mechanical Properties of Coiled Carbon Nanotubes with NSGA-II and Reactive Molecular Dynamics Simulation

“…Therefore, it is not surprising that this should also be a common motif observed in carbon nanostructures . Because of their unique 3D helical morphology, relatively high electrical conductivity, , large surface area, high-performance electromagnetic wave absorption, , and superelasticity, − coiled carbon nanotubes (CCNTs) are applicable in a variety of fields such as electrocatalysts for fuel cells, − supercapacitor electrodes, , reinforcement, , biological sensors, hydrogen storage materials, , and chiral catalysts . In mechanics, the ability of CCNTs to elastically sustain loads at large deflections allows them to store or absorb significant amounts of strain energy.…”

“…In general, it can be concluded that the tensile properties of CCNTs are strongly dependent on the geometry and the chirality of CNTs. − It should, however, be noted that many questions have remained without any answer regarding the mechanical properties of CCNTs. Due to the complex stress distribution in the tensile test of CCNTs and the infinite number of possible structures, the accurate mathematical expression of mechanical properties as a function of geometrical parameters is not well identified and formulated as yet.…”