A DAMAGE MECHANICS MODEL FOR TWISTED CARBON NANOTUBE FIBERS

Carbon nanotube fibers can be fabricated by the chemical vapor deposition spinning process. They are promising for a wide range of applications such as the building blocks of high-performance composite materials and micro-electrochemical sensors. Mechanical twisting is an effective means of enhancing the mechanical properties of carbon nanotube fibers during fabrication or by post processing. However, the effects of twisting on the mechanical properties remain an unsolved issue. In this paper, we present a two-scale damage mechanics model to quantitatively investigate the effects of twisting on the mechanical properties of carbon nanotube fibers. The numerical results demonstrate that the developed damage mechanics model can effectively describe the elastic and the plastic-like behaviors of carbon nanotube fibers during the tension process. A definite range of twisting which can effectively enhance the mechanical properties of carbon nanotube fiber is given. The results can be used to guide the mechanical twisting of carbon nanotube fibers to improve their properties and help optimize the mechanical performance of carbon nanotube-based materials.     

An accurate molecular mechanics model for computation of size-dependent elastic properties of armchair and zigzag single-walled carbon nanotubes

In this paper, an analytical solution based on a molecular mechanics model is developed to evaluate the mechanical properties of armchair and zigzag single-walled carbon nanotubes (SWCNTs). Adopting the Perdew–Burke–Ernzerhof (PBE) exchange correlation, the density functional theory (DFT) calculations are performed within the generalized gradient approximation (GGA) to evaluate force constants used in the molecular mechanics model. After that, based on the principle of molecular mechanics, explicit expressions are proposed to obtain surface Young’s modulus, Poisson’s ratio and surface shear modulus of SWCNTs corresponding to both types of armchair and zigzag chiralities. Based on the DFT calculations, it is found that the flexural rigidity of graphene is independent of the type of chirality which indicates the isotropic characteristic of this material. Moreover, it is observed that for the all values of nanotube diameter, surface Young’s modulus for the armchair nanotube is more than that of zigzag nanotube. It is shown that the trend predicted by the present model is in good agreement with other models which confirms the validity as well as the accuracy of the present molecular mechanics model.     

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).     

Size-dependent elastic properties of a single-walled carbon nanotube via a molecular mechanics model

An analytical model based on a molecular mechanics approach is presented to relate the elastic properties of a single-walled carbon nanotube to its atomic structure. We derive closed-form expressions for elastic modulus and Poisson's ratio as a function of the nanotube diameter. Properties at different length scales are directly connected via these expressions. The analytically calculated elastic properties for achiral nanotubes using force constants obtained from experimental data of graphite are compared to those based on tight binding numerical calculations. This study represents a preliminary effort to develop analytical methods of molecular mechanics for applications in nanostructure modeling.     

Postbuckling of double-walled carbon nanotubes with temperature dependent properties and initial defects under combined axial and radial mechanical loads

Buckling and postbuckling analysis is presented for a double-walled carbon nanotube subjected to combined axial and radial loads in thermal environments. The analysis is based on a continuum mechanics model in which each tube of a double-walled carbon nanotube is described as an individual orthotropic shell with presence of van der Waals interaction forces and the interlayer friction is negligible between the inner and outer tubes. The governing equations are based on higher order shear deformation shell theory with a von Kármán-Donnell-type of kinematic nonlinearity and include thermal effects. Temperature-dependent material properties, which come from molecular dynamics simulations, and initial point defect, which is simulated as a dimple on the tube wall, are both taken into account. A singular perturbation technique is employed to determine the interactive buckling loads and postbuckling equilibrium paths. The numerical illustrations concern the postbuckling response of perfect and imperfect, double-walled carbon nanotubes subjected to combined axial and radial mechanical loads under different sets of thermal environments. The results reveal that temperature change only has a small effect on the postbuckling behavior of the double-walled carbon nanotube. The axially-loaded double-walled carbon nanotube subjected to radial pressure has an unstable postbuckling path, and the structure is imperfection–sensitive. In contrast, the pressure-loaded double-walled carbon nanotube subjected to axial compression has a very weak “snap-through” postbuckling path, and the structure is virtually imperfection–insensitive.     

Yarn spun from carbon nanotube forests: Production,structure, properties and applications

The discovery of drawable carbon nanotube forests opened up the possibility of constructing a wide range of pure carbon nanotube macrostructures and sparked interests in developing applications from these structures, especially pure carbon nanotube yarns. This review examines the various facets of the drawable carbon nanotube forests, synthesis and drawability, and their resulting yarns, structure, production, properties and applications. The structure, formation and properties of carbon nanotube yarns are compared with those of conventional textile yarns in order to obtain a better understanding of the science, structural mechanics and processing technology involved in carbon nanotube yarns.     

Postbuckling prediction of double-walled carbon nanotubes under axial compression

An elastic double-shell model is presented for the buckling and postbuckling of a double-walled carbon nanotube subjected to axial compression. The analysis is based on a continuum mechanics model in which each tube of a double-walled carbon nanotube is described as an individual elastic shell and the interlayer friction is negligible between the inner and outer tubes. The governing equations are based on the Karman–Donnell-type nonlinear differential equations. The van der Waals interaction between the inner and outer nanotubes and the nonlinear prebuckling deformations of the shell are both taken into account. A boundary layer theory of shell buckling is extended to the case of double-walled carbon nanotubes under axial compression. A singular perturbation technique is employed to determine the buckling loads and postbuckling equilibrium paths. Numerical results reveal that the single-walled carbon nanotube and the double-walled carbon nanotube both have an unstable postbuckling behavior.     

简谐载荷下嵌入式单壁碳纳米管动态响应的Magnus方法

基于两端固支的弹性梁模型,研究嵌入式单壁碳纳米管在横向简谐载荷作用下的非线性振动问题。利用Galerkin方法对运动微分方程进行近似处理,将原方程从非线性动力学系统转化到二阶动力学系统,对于二阶动力学方程采用Magnus级数方法进行求解。通过数值实验,分析了嵌入式单壁碳纳米管非线性振动幅频特性,根据非线性动力学理论分析了碳纳米管动态响应,结果表明倍周期分岔产生混沌。     

双层碳纳米管中的周向导波

考虑双层碳纳米管的层间范德华力,采用连续介质力学的波动理论,建立了双层碳纳米管中周向导波传播模型,研究周向导波的频散现象.通过与单层碳纳米管结果的比较表明,双层碳纳米管中周向导波的传播表现出更为明显的频散特性,出现更多的模态干涉现象,并发现在某些特殊频率处出现成对模态的消失与新启现象.     

Torsional buckling of a double-walled carbon nanotube embedded in an elastic medium

The torsional buckling of a double-walled carbon nanotube embedded in an elastic medium is studied in this paper. The effects of surrounding elastic medium and van der Waals forces between the inner and outer nanotubes are taken into account. Using continuum mechanics, an elastic double-shell model is presented for the torsional buckling of a double-walled carbon nanotube. Based on the model, a condition is derived in terms of the buckling modes of the shell and the parameters describing the effect of van der Waals interaction and surrounding elastic medium. A simplified analysis is also carried out estimate the critical torque for torsional buckling of the double-walled carbon nanotube.     

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.     

The thermal effect on axially compressed buckling of a double-walled carbon nanotube

The thermal effect on axially compressed buckling of a double-walled carbon nanotube is studied in this paper. The effects of temperature change, surrounding elastic medium and van der Waals forces between the inner and outer nanotubes are taken into account. Using continuum mechanics, an elastic double-shell model with thermal effect is presented for axially compressed buckling of a double-walled carbon nanotube embedded in an elastic matrix under thermal environment. Based on the model, an explicit formula for the critical axial stress is derived in terms of the buckling modes of the shell and the parameters that indicate the effects of temperature change, surrounding elastic medium and the van der Waals forces. Based on that, some simplified analysis is carried out to estimate the critical axial stress for axially compressed buckling of the double-walled carbon nanotube. Numerical results for the general case are obtained for the thermal effect on axially compressed buckling of a double-walled carbon nanotube. It is shown that the axial buckling load of double-walled carbon nanotube under thermal loads is dependent on the wave number of axially buckling modes. And a conclusion is drawn that at low and room temperature the critical axial stress for infinitesimal buckling of a double-walled carbon nanotube increase as the value of temperature change increases, while at high temperature the critical axial stress for infinitesimal buckling of a double-walled carbon nanotube decrease as the value of temperature change increases.     

Investigation of stress-strain behavior of single walled carbon nanotube/rubber composites by a multi-scale finite element method

The excellent properties of carbon nanotubes have generated technological interests in the development of nanotube/rubber composites. This paper describes a finite element formulation that is appropriate for the numerical prediction of the mechanical behavior of rubber-like materials which are reinforced with single walled carbon nanotubes. The considered composite material consists of continuous aligned single walled carbon nanotubes which are uniformly distributed within the rubber material. It is assumed that the carbon nanotubes are imperfectly bonded with the matrix. Based on the micromechanical theory, the mechanical behavior of the composite may be predicted by utilizing a representative volume element. Within the representative volume element, the reinforcement is modeled according to its atomistic microstructure. Therefore, non-linear spring-based line elements are employed to simulate the discrete geometrical structure and behavior of the single-walled carbon nanotube. On the other hand, the matrix is modeled as a continuum medium by utilizing solid elements. In order to describe its behavior an appropriate constitutive material model is adopted. Finally, the interfacial region is simulated via the use of special joint elements of variable stiffness which interconnect the two materials in a discrete manner. Using the proposed multi-scale model, the stress-strain behavior for various values of reinforcement volume fraction and interfacial stiffness is extracted. The influence of the single walled carbon nanotube addition within the rubber is clearly illustrated and discussed.     

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.     

Instability of thermally induced vibrations of carbon nanotubes

The dynamical stability of carbon nanotubes embedded in an elastic matrix under time-dependent axial loading is studied in this paper. The effects of van der Waals interaction forces between the inner and outer walls of nanotubes are taken into account. Using continuum mechanics, we apply an elastic layered shell model to solve the transverse parametric vibrations of a carbon nanotube. Both the Gaussian wide-band axial temperature changes and physically realizable temperature changes with known probability distributions are assumed as the tube axial loading. The energy-like functionals are used in the stability analysis. The emphasis is placed on a qualitative analysis of dynamic stability problem. Stability domains in the space of geometric, material and loading parameters are presented in analytical forms.     

Dynamic torsional buckling of a double-walled carbon nanotube embedded in an elastic medium

An elastic double-shell model based on continuum mechanics is presented to study the dynamic torsional buckling of an embedded double-walled carbon nanotube. Based on the presented model, a condition is derived to predict the buckling load of the embedded double-walled nanotube, and the effect of the van der Waals forces to the buckling load is discussed when an inner nanotube is inserted into an embedded outer one. In particular, the paper shows that the buckling load of the embedded double-walled nanotube is always between that of the isolated inner nanotube and that of the embedded outer nanotube for both dynamic and static torsional buckling, due to the effect of the van der Waals forces. This result is different from that obtained by the existing analysis neglecting the difference of the radii for the embedded double-walled nanotube, which indicates that disregarding the difference of the radii of multi-walled nanotubes cannot properly describe the effect of the van der Waals forces between interlayer spacing. In particular, for static torsional buckling of a double-walled nanotube, it is shown that the critical buckling load cannot only be enhanced, but also be reduced when inserting an inner nanotube into an isolated single-walled one. Additionally, it is shown that the elastic medium always increases the critical buckling load of double-walled nanotubes. The critical buckling load of embedded double-walled nanotubes for dynamic torsional buckling is proved to be no less than that for static torsional buckling.     

A structural mechanics approach for the analysis of carbon nanotubes

This paper presents a structural mechanics approach to modeling the deformation of carbon nanotubes. Fundamental to the proposed concept is the notion that a carbon nanotube is a geometrical frame-like structure and the primary bonds between two nearest-neighboring atoms act like load-bearing beam members, whereas an individual atom acts as the joint of the related load-bearing beam members. By establishing a linkage between structural mechanics and molecular mechanics, the sectional property parameters of these beam members are obtained. The accuracy and stability of the present method is verified by its application to graphite. Computations of the elastic deformation of single-walled carbon nanotubes reveal that the Young’s moduli of carbon nanotubes vary with the tube diameter and are affected by their helicity. With increasing tube diameter, the Young’s moduli of both armchair and zigzag carbon nanotubes increase monotonically and approach the Young’s modulus of graphite. These findings are in good agreement with the existing theoretical and experimental results.     

Multi-scale modeling of tensile behavior of carbon nanotube-reinforced composites

A multi-scale representative volume element (RVE) for modeling the tensile behavior of carbon nanotube-reinforced composites is proposed. The RVE integrates nanomechanics and continuum mechanics, thus bridging the length scales from the nano- through the mesoscale. A progressive fracture model based on the modified Morse interatomic potential is used for simulating the behavior of the isolated carbon nanotubes and the FE method for modeling the matrix and building the RVE. Between the nanotube and the matrix a perfect bonding is assumed until the interfacial shear stress exceeds the corresponding strength. Then, nanotube/matrix debonding is simulated by prohibiting load transfer in the debonded region. Using the RVE, a unidirectional nanotube/polymer composite was modeled and the results were compared with corresponding rule-of-mixtures predictions. A significant enhancement in the stiffness of the polymer owing to the adding of the nanotubes is predicted. The effect of interfacial shear strength on the tensile behavior of the nanocomposite was also studied. Stiffness is found to be unaffected while tensile strength to significantly decrease with decreasing the interfacial shear strength.     

双层碳纳米管在扭矩作用下的屈曲

考虑双层碳纳米管层间范德华力的作用,利用连续介质力学的壳体理论,建立了扭矩作用下碳纳米管屈曲问题的双层弹性壳体模型,给出了相应的临界屈曲扭矩,分析了双层碳纳米管层间范德华力对临界屈曲扭矩的影响。     

单壁碳纳米管屈曲的原子/连续介质混合模型

用数学和力学研究所，上海 200072)//力学学报.--2004,36(6).--744～748 提供了一种运用原子/连续介质混合(hybrid atomic/continuum,HAC)方法解决纳米力学问题的思路. 通过在连续介质力学模型中引入利用分子力学方法获得物性参数，建立了预测单壁碳纳米管临界屈曲参数的HAC模型. 结果表明, HAC模型具有与连续介质力学模型可比拟的简洁性, 同时可表征纳米管微观结构特征对屈曲参数的影响. 计算结果表明，Zigzag纳米管的抗屈曲性能优于Armchair纳米管. 基于Tersoff-Brenner作用势的分子动力学结果证实了这一结论.