Can a single-wall carbon nanotube be modeled as a thin shell?

Single-wall carbon nanotubes (SWCNT) have been frequently modeled as thin shells, but the shell thickness and Young's modulus reported in literatures display large scattering. The order of error to approximate SWCNTs as thin shells is studied in this paper via an atomistic-based finite-deformation shell theory, which avoids the shell thickness and Young's modulus, but links the tension and bending rigidities directly to the interatomic potential. The ratio of atomic spacing (Δ≈0.14 nm) to the radius of SWCNT, Δ/R, which ranges from zero (for graphene) to 40% [for a small (5,5) armchair SWCNT (R=0.35 nm)], is used to estimate the order of error. For the order of error O[(Δ/R)³], SWCNTs cannot be represented by a conventional thin shell because their constitutive relation involves the coupling between tension and curvature and between bending and strain. For the order of error O[(Δ/R)²], the tension and bending (shear and torsion) rigidities of SWCNTs can be represented by an elastic orthotropic thin shell, but the thickness and elastic modulus cannot. Only for the order of error O(Δ/R), a universal constant shell thickness can be defined and SWCNTs can be modeled as an elastic isotropic thin shell.     

Effective bending modulus of carbon nanotubes with rippling deformation

This paper concerned with the relation of the bending moment to the bending curvature during bending of carbon nanotubes, and the relation between the rippling formation and the bending modulus. Based on the three-dimensional orthotropic theory of finite elasticity deformation, a non-linear bending moment–curvature relationship of carbon nanotubes which is the appearance of wavelike distortion on the inner arc of the bent nanotubes is simulated by using an advanced finite element analysis package, ABAQUS. Utilizing the non-linear bending moment–curvature relationship, the effective bending modulus of carbon nanotubes with different cross-sections are obtained by means of a bi-linear theory and a simplified vibration analysis method. The effective bending modulus of carbon nanotubes simulated in the paper is close to the measuring result presented in reference [Science 283 (1999) 1513].     

A molecular mechanics study on size-dependent elastic properties of single-walled boron nitride nanotubes

We present an analytical study for the elastic properties of single-walled boron nitride nanotubes via a molecular mechanics model. Closed-form expressions for Young's modulus, Poisson's ratio and surface shear modulus are derived as functions of the nanotube diameter. The results are helix angle sensitive and comparable to those from ab initio calculations. This work is a first effort to establish analytical model of molecular mechanics for composite nanotubes and reveals the dissimilarities between size-dependent elastic properties of carbon and boron nitride nanotubes.     

Zigzag carbon nanotubes—Molecular/structural mechanics and the finite element method

This paper discusses in details the relation between the bond bending stiffness used in molecular mechanics and the bending stiffness used in structural mechanics for zigzag carbon nanotubes (CNTs).Recent publications assumed the structural bending stiffness EI/a to be a constant and set it equal to the molecular bond bending stiffness C. By developing a closed form expression for the deformation of zigzag CNTs under simple tension, we suggest that the relation between EI/a and C is more complex. It actually depends on the bond bending stiffness C, the torsional angle φ and the lattice translational index n. In the limit of an infinite tube radius, which represents a graphene sheet, EI/a tends to C/2. Numerical simulations are also presented that validate the results.     

Axially compressed buckling of pressured multiwall carbon nanotubes

This paper studies axially compressed buckling of an individual multiwall carbon nanotube subjected to an internal or external radial pressure. The emphasis is placed on new physical phenomena due to combined axial stress and radial pressure. According to the radius-to-thickness ratio, multiwall carbon nanotubes discussed here are classified into three types: thin, thick, and (almost) solid. The critical axial stress and the buckling mode are calculated for various radial pressures, with detailed comparison to the classic results of singlelayer elastic shells under combined loadings. It is shown that the buckling mode associated with the minimum axial stress is determined uniquely for multiwall carbon nanotubes under combined axial stress and radial pressure, while it is not unique under pure axial stress. In particular, a thin N-wall nanotube (defined by the radius-to-thickness ratio larger than 5) is shown to be approximately equivalent to a single layer elastic shell whose effective bending stiffness and thickness are N times the effective bending stiffness and thickness of singlewall carbon nanotubes. Based on this result, an approximate method is suggested to substitute a multiwall nanotube of many layers by a multilayer elastic shell of fewer layers with acceptable relative errors. Especially, the present results show that the predicted increase of the critical axial stress due to an internal radial pressure appears to be in qualitative agreement with some known results for filled singlewall carbon nanotubes obtained by molecular dynamics simulations.     

A single degree of freedom ‘lollipop’ model for carbon nanotube bundle formation

Current carbon nanotube (CNT) synthesis methods include the production of ordered, free-standing vertically aligned arrays, the properties of which are partially governed by interactions between adjacent tubes. Using material parameters determined by atomistic methods, here we represent individual CNTs by a simple single degree of freedom ‘lollipop’ model to investigate the formation, mechanics, and self-organization of CNT bundles driven by weak van der Waals interactions. The computationally efficient simple single degree of freedom model enables us to study arrays consisting of hundreds of thousands of nanotubes. The effects of nanotube parameters such as aspect ratio, bending stiffness, and surface energy, on formation and bundle size, as well as the intentional manipulation of bundle pattern formation, are investigated. We report studies with both single wall carbon nanotubes (SWCNTs) and double wall carbon nanotubes (DWCNTs) with varying aspect ratios (that is, varying height). We calculate the local density distributions of the nanotube bundles and show that there exists a maximum attainable bundle density regardless of an increase in surface energy for nanotubes with given spacing and stiffness. In addition to applications to CNTs, our model can also be applied to other types of nanotube arrays (e.g. protein nanotubes, polymer nanofilaments).     

Finite deformation continuum model for single-walled carbon nanotubes

A continuum-based model for computing strain energies and estimating Young’s modulus of single-walled carbon nanotubes (SWCNTs) is developed by using an energy equivalence-based multi-scale approach. A SWCNT is viewed as a continuum hollow cylinder formed by rolling up a flat graphite sheet that is treated as an isotropic continuum plate. Kinematic analysis is performed on the continuum level, with the Hencky (true) strain and the Cauchy (true) stress being employed to account for finite deformations. Based on the equivalence of the strain energy and the molecular potential energy, a formula for calculating Young’s modulus of SWCNTs is derived. This formula, containing both the molecular and continuum scale parameters, directly links macroscopic responses of nanotubes to their molecular structures. Sample numerical results show that the predictions by the new model compare favorably with those by several existing continuum and molecular dynamics models.     

碳纳米管的力学

在发现碳纳米管后不久,对于这些有趣结构的力学性质--包括高强度、高硬度、低密度和结构的完美性的理论预测,使人们认识到它们可能具有理想的科技应用价值.对这些预测的实验验证或个别验伪以及大量基于不同模型的计算机模拟方法,使得逾10年来对碳纳米管力学的理解日趋深入但远未达到尽头.本文回顾了理论预测,并对这种微小结构的观察和操作中经常用到的富有挑战性的实验技术进行了讨论.略述了采用的计算方法包括从头算法量子力学模拟、经典分子动力学和连续介质模型.多尺度和多物理模型的发展和模拟工具自然而然作为连接基础科学问题和工程应用的结果而出现,而这个主题仍然正在抓紧研究中.这里介绍了研究此主题的一些方法.注意力主要集中于研究力学性质的揭示方面,如杨氏模量、弯曲刚度、屈曲准则、拉伸和压缩强度.最后,讨论了利用这些性质的几个令人兴奋的应用例子,包括纳米绳束、填充的纳米管、纳米机电系统、纳米传感器和纳米管增强复合材料,引用了349篇参考文献. 图41参349     

A structural mechanics approach for predicting the mechanical properties of carbon nanotubes

Based on molecular mechanics, a structural mechanics model of carbon nanotubes (CNTs) was developed with special consideration given to the bending stiffness of the graphite layer. The potentials associated with the atomic interactions within a CNT were evaluated by the strain energies of beam elements which serve as structural substitutions of covalent bonds in a CNT. In contrast to the original model developed by Li and Chou (Int. J. Solids Struct. 40(10):2487–2499, 2003), in the current model the out-of-plane deformation (inversion) of the bond was distinguished from the in-plane deformation by considering a rectangular cross-section for the beam element. Consequently, the model is able to study problems where the effect of local bending of the graphite layer in a carbon nanotube is significant. A closed-form solution of the sectional properties of the beam element was derived analytically. The model was verified through the analysis of rolling a graphite sheet into a carbon nanotube. Using the present model, the buckling behavior of nanotubes under bending is simulated. The predicted critical bending angle agrees well with molecular dynamics simulations.     

Bending of functionally graded cantilever beam with power-law non-linearity subjected to an end force

A realistic beam structure often exhibits material and geometrical non-linearity, in particular for those made of metals. The mechanical behaviors of a non-linear functionally graded-material (FGM) cantilever beam subjected to an end force are investigated by using large and small deformation theories. Young's modulus is assumed to be depth-dependent. For an FGM beam of power-law hardening, the location of the neutral axis is determined. The effects of depth-dependent Young's modulus and non-linearity parameter on the deflections and rotations of the FGM beams are analyzed. Our results show that different gradient indexes may change the bending stiffness of the beam so that an FGM beam may bear larger applied load than a homogeneous beam when choosing appropriate gradients. Moreover, the bending stress distribution in an FGM beam is completely different from that in a homogeneous beam. The bending stress arrives at the maximum tensile stress at an internal position rather than at the surface. Obtained results are useful in safety design of linear and non-linear beams.     

Atomistic-continuum modeling for mechanical properties of single-walled carbon nanotubes

The study attempts to explore the influences of the surface effect resulting in an initial relaxed unstrained deformation and the in-layer non-bonded van der Waals (vdW) atomistic interactions on the mechanical properties of single-walled carbon nanotubes (SWCNTs) using a proposed atomistic-continuum modeling (ACM) approach. The modeling approach incorporates atomistic modeling, by virtue of molecular dynamics (MD) simulation, for simulating the initial unstrained equilibrium state, and equivalent-continuum modeling (ECM), by way of finite element approximations (FEA), for modeling the subsequent static/dynamic behaviors.SWCNTs with various radius and two different chiralities, including zigzag and armchair type, are presented. To validate the proposed technique, the present results are compared with the literature data, including numerical and experimental values. Results show that the derived elastic moduli (1.2–1.4 TPa) when considering these two nanoeffects tend to be more consistent with the published experimental data. In specific, they can increase up to 17–23% Young’s modulus, 5–15% shear modulus, 6–11% natural frequencies and 10–30% critical buckling load of the SWCNTs, implying that without considering these two effects, the material behaviors of SWCNTs would be potentially underestimated.     

具有随机参数的含裂纹板弯曲应力强度因子的统计分析

本文首次应用随机有限元法研究了具有随机参数的含裂纹板裂纹尖端弯曲应力强度因子的统计性质。文中首先给出了杂交模式的裂纹尖端奇异单元的刚度矩阵,然后基于随机场的局部平均理论和一阶泰勒展开得到了应力强度因子均值和方差的计算公式。作为数例,详细讨论了杨氏模量、泊松比及板厚度的不确定性对应力强度因子的影响。     

An Experimental and Numerical Study of Calliphora Wing Structure

Experiments are performed to determine the mass and stiffness variations along the wing of the blowfly Calliphora. The results are obtained for a pairs of wings of 10 male flies and fresh wings are used. The wing is divided into nine locations along the span and seven locations along the chord based on venation patterns. The length and mass of the sections is measured and the mass per unit length is calculated. The bending stiffness measurements are taken at three locations, basal (near root), medial and distal (near tip) of the fly wing. Torsional stiffness measurements are also made and the elastic axis of the wing is approximately located. The experimental data is then used for structural modeling of the wing as a stepped cantilever beam with nine spanwise sections of varying mass per unit lengths, flexural rigidity (EI) and torsional rigidity (GJ) values. Inertial values of nine sections are found to approximately vary according to an exponentially decreasing law over the nine sections from root to tip and it is used to calculate an approximate value of Young’s modulus of the wing biomaterial. Shear modulus is obtained assuming the wing biomaterial to be isotropic. Natural frequencies, both in bending and torsion, are obtained by solving the homogeneous part of the respective governing differential equations using the finite element method. The results provide a complete analysis of Calliphora wing structure and also provide guidelines for the biomimetic structural design of insect-scale flapping wings.     

Nonlocal shell model for elastic wave propagation in single- and double-walled carbon nanotubes

This paper investigates the transverse and torsional wave in single- and double-walled carbon nanotubes (SWCNTs and DWCNTs), focusing on the effect of carbon nanotube microstructure on wave dispersion. The SWCNTs and DWCNTs are modeled as nonlocal single and double elastic cylindrical shells. Molecular dynamics (MD) simulations indicate that the wave dispersion predicted by the nonlocal elastic cylindrical shell theory shows good agreement with that of the MD simulations in a wide frequency range up to the terahertz region. The nonlocal elastic shell theory provides a better prediction of the dispersion relationships than the classical shell theory when the wavenumber is large enough for the carbon nanotube microstructure to have a significant influence on the wave dispersion. The nonlocal shell models are required when the wavelengths are approximately less than 2.36×10⁻⁹ and 0.95×10⁻⁹ m for transverse wave in armchair (15,15) SWCNT and torsional wave in armchair (10,10) SWCNT, respectively. Moreover, an MD-based estimation of the scale coefficient e₀ for the nonlocal elastic cylindrical shell model is suggested. Due to the small-scale effects of SWCNTs and the interlayer van der Waals interaction of DWCNTs, the phase difference of the transverse wave in the inner and outer tube can be observed in MD simulations in wave propagation at high frequency. However, the van der Waals interaction has little effect on the phase difference of transverse wave.     

Measuring elastic property of single-walled carbon nanotubes by nanoindentation: A theoretical framework

Nanoindentation is an effective technique for deducing the elastic property of single-walled carbon nanotubes (SWCNTs). Following an atomistic study of the nanoindentation mechanism, reverse analysis algorithms are proposed by utilizing the indentation force-depth data measured from the initial uniaxial compression and post-buckling regimes, respectively, which lead to stretching stiffness of 382 Pa m and 429 Pa m, that are very close to those in the literature. Parallel finite element simulations incorporating atomic interactions are also carried out, which closely duplicates the indentation response of SWCNTs in atomistic simulations. The numerical studies carried out in this paper may be used to guide the nanoindentation experiments, explain and extract useful data from the test, as well as stimulate new experiments.     

Young’s modulus prediction of hexagonal nanosheets and nanotubes based on dimensional analysis and atomistic simulations

The present work investigates Young’s modulus of hexagonal nanosheets and nanotubes based on dimensional analysis and molecular mechanics. Using second derivatives of the strain energy density revealed from molecular dynamics simulations at 0 K (i.e., molecular mechanics) with harmonic potentials for various combinations of force constants, Young’s modulus have been computed for single-walled armchair and zigzag nanotubes of different radii. This parametric study with the aid of dimensional analysis allows explicitly establishing Young’s modulus of (n, n) armchair and (n, 0) zigzag nanotubes as functions of the force constants, bond length and chiral index n. Proposed formulae are applied to estimate Young’s modulus of graphene, boron nitride, silicon carbide sheets and their nanotubes. The accuracy of the proposed formulae are verified and discussed with available data in the literature for these three sheets and their nanotubes.     

Effective elastic properties of porous materials: Homogenization schemes vs experimental data

In this paper, we focus on the prediction of elastic moduli of isotropic porous materials made of a solid matrix having a Poisson's ratio vm of 0.2. We derive simple analytical formulae for these effective moduli based on well-known Mean-Field Eshelby-based Homogenization schemes. For each scheme, we find that the normalized bulk, shear and Young's moduli are given by the same form depending only on the porosity p. The various predictions are then confronted with experimental results for the Young's modulus of expanded polystyrene (EPS) concrete. The latter can be seen as an idealized porous material since it is made of a bulk cement matrix, with Poisson's ratio 0.2, containing spherical mono dispersed EPS beads. The Differential method predictions are found to give a very good agreement with experimental results. Thus, we conclude that when vm=0.2, the normalized effective bulk, shear and Young's modulus of isotropic porous materials can be well predicted by the simple form (1 − p)² for a large range of porosity p ranging between 0 and 0.56.     

Stability and non-linear second-order elastic analyses of beam and framed structures with semi-rigid connections using the cross method

The main objective of this publication is to present an extended version of the Moment Distribution Method (MDM) for the stability and non-linear second-order analysis of indeterminate beams and framed structures made of beam-columns of symmetrical cross-section including the combined effects of shear and bending deformations, axial loads, and semi-rigid connections. The proposed method along each member has the following advantages: (1) it can be utilized in the first- and second-order analyses (including buckling analysis) of indeterminate beams and framed structures made of beam-columns with rigid, semi-rigid, and simple end connections; (2) the effects of semi-rigid connections are condensed into the bending stiffness and fixed-end moments without introducing additional degrees of freedom and equations of equilibrium; and (3) it is accurate, powerful, practical, versatile, and an excellent teaching tool. Analytical studies indicate that shear deformations, semi-rigid connections, and axial loads increase the lateral deflections and affect the internal moments and reactions of continuous beams and framed structures. These effects must be taken into account particularly in slender structures and when they are made of beam or columns with relatively low effective shear areas (like laced columns, columns with batten plates or with perforated cover plates, and columns with open webs) or with low shear stiffness (like short columns made of laminated composites with low shear modulus G when compared to their elastic modulus E) making the shear stiffness GA_s of the same order of magnitude as EI/L². These effects become even more significant when the external supports are not perfectly clamped. Three comprehensive examples are included that show the effectiveness of the proposed method.     

Coarse-grained potentials of single-walled carbon nanotubes

We develop the coarse-grained (CG) potentials of single-walled carbon nanotubes (SWCNTs) in CNT bundles and buckypaper for the study of the static and dynamic behaviors. The explicit expressions of the CG stretching, bending and torsion potentials for the nanotubes are obtained by the stick-spiral and the beam models, respectively. The non-bonded CG potentials between two different CG beads are derived from analytical results based on the cohesive energy between two parallel and crossing SWCNTs from the van der Waals interactions. We show that the CG model is applicable to large deformations of complex CNT systems by combining the bonded potentials with non-bonded potentials. Checking against full atom molecular dynamics calculations and our analytical results shows that the present CG potentials have high accuracy. The established CG potentials are used to study the mechanical properties of the CNT bundles and buckypaper efficiently at minor computational cost, which shows great potential for the design of micro- and nanomechanical devices and systems.