Prediction of buckling characteristics of carbon nanotubes

In this paper, to investigate the buckling characteristics of carbon nanotubes, an equivalent beam model is first constructed. The molecular mechanics potentials in a C–C covalent bond are transformed into the form of equivalent strain energy stored in a three dimensional (3D) virtual beam element connecting two carbon atoms. Then, the equivalent stiffness parameters of the beam element can be estimated from the force field constants of the molecular mechanics theory. To evaluate the buckling loads of multi-walled carbon nanotubes, the effects of van-der Waals forces are further modeled using a newly proposed rod element. Then, the buckling characteristics of nanotubes can be easily obtained using a 3D beam and rod model of the traditional finite element method (FEM). The results of this numerical model are in good agreement with some previous results, such as those obtained from molecular dynamics computations. This method, designated as molecular structural mechanics approach, is thus proved to be an efficient means to predict the buckling characteristics of carbon nanotubes. Moreover, in the case of nanotubes with large length/diameter, the validity of Euler’s beam buckling theory and a shell model with the proper material properties defined from the results of present 3D FEM beam model is investigated to reduce the computational cost. The results of these simple theoretical models are found to agree well with the existing experimental results.     

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.     

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.     

Analytical and numerical techniques to predict carbon nanotubes properties

In this paper, two different approaches for modeling the behaviour of carbon nanotubes are presented. The first method models carbon nanotubes as an inhomogeneous cylindrical network shell using the asymptotic homogenization method. Explicit formulae are derived representing Young’s and shear moduli of single-walled nanotubes in terms of pertinent material and geometric parameters. As an example, assuming certain values for these parameters, the Young’s modulus was found to be 1.71 TPa, while the shear modulus was 0.32 TPa. The second method is based on finite element models. The inter-atomic interactions due to covalent and non-covalent bonds are replaced by beam and spring elements, respectively, in the structural model. Correlations between classical molecular mechanics and structural mechanics are used to effectively model the physics governing the nanotubes. Finite element models are developed for single-, double- and multi-walled carbon nanotubes. The deformations from the finite element simulations are subsequently used to predict the elastic and shear moduli of the nanotubes. The variation of mechanical properties with tube diameter is investigated for both zig-zag and armchair configurations. Furthermore, the dependence of mechanical properties on the number of nanotubules in multi-walled structures is also examined. Based on the finite element model, the value for the elastic modulus varied from 0.9 to 1.05 TPa for single and 1.32 to 1.58 TPa for double/multi-walled nanotubes. The shear modulus was found to vary from 0.14 to 0.47 TPa for single-walled nanotubes and 0.37 to 0.62 for double/multi-walled nanotubes.     

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.     

??????????????????о????

综述了连续介质方法在碳纳米管研究中的最新进展. 主要叙述梁、壳模型, 膜模型,多尺度方法,分子结构力学方法,非局部连续介质方法,以及无网格法的基本原理、 基本方法,及其最新进展,指出其局限性,并预测连续介质方法在碳纳米管研究的发展趋势 和方向.     

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.     

Multiscale plasticity modeling: coupled atomistics and discrete dislocation mechanics

A computational method (CADD) is presented whereby a continuum region containing dislocation defects is coupled to a fully atomistic region. The model is related to previous hybrid models in which continuum finite elements are coupled to a fully atomistic region, with two key advantages: the ability to accomodate discrete dislocations in the continuum region and an algorithm for automatically detecting dislocations as they move from the atomistic region to the continuum region and then correctly “converting” the atomistic dislocations into discrete dislocations, or vice-versa. The resulting CADD model allows for the study of 2d problems involving large numbers of defects where the system size is too big for fully atomistic simulation, and improves upon existing discrete dislocation techniques by preserving accurate atomistic details of dislocation nucleation and other atomic scale phenomena. Applications to nanoindentation, atomic scale void growth under tensile stress, and fracture are used to validate and demonstrate the capabilities of the model.     

An atomistic-continuum Cosserat rod model of carbon nanotubes

The focus of the present work is an atomistic-continuum model of single-walled carbon nanotubes (CNTs) based on an elastic rod theory which can exhibit geometric as well as material nonlinearity [Healey, T.J., 2002. Material symmetry and chirality in nonlinearly elastic rods. Mathematics and Mechanics of Solids 7, 405-420]. In particular, the single-walled carbon nanotube (SWNT) is modeled as a one-dimensional elastic continuum with some finite thickness bounded by the lateral surface. Exploitation of certain symmetries in the underlying atomic structure leads to suitable representations of the continuum elastic strain energy density in terms of strain measures that capture extension, twist, bending, and shear deformations [Healey, T.J., 2002. Material symmetry and chirality in nonlinearly elastic rods. Mathematics and Mechanics of Solids 7, 405-420]. Bridging between the atomic scale and the effective continuum is carried out by parameterization of the continuum elastic energy and determination of the parameters using unit cell atomistic simulations over a range of deformation magnitudes and types. Specifically, the proposed model takes into account (a) bending, (b) twist, (c) shear, (d) extension, (e) coupled extension and twist, and (f) coupled bending and shear deformations. The extracted parameters reveal benefits of accounting for important anisotropic and large-strain effects as improvements over employing traditional, linearly elastic, isotropic, small-strain, continuum models to simulate deformations of atomic systems such as SWNTs. It is envisioned that the proposed approach and the extracted model parameters can serve as a useful input to simulations of SWNT deformations using existing nonlinearly elastic continuum codes based, for example, on the finite element method (FEM).     

New spatial curved beam and cylindrical shell elements of gradient-deficient Absolute Nodal Coordinate Formulation

Based on previous studies, a new spatial curved slender-beam finite element and a new cylindrical shell finite element are proposed in the frame of gradient-deficient Absolute Nodal Coordinate Formulation (ANCF). The strain energy of the beam element is derived by using the definition of the Green?CLagrange strain tensor in continuum mechanics so that the assumption on small strain can be relaxed. By using the differential geometry and the continuum mechanics, the angle between two base vectors of a defined local coordinate frame of the cylindrical shell element is introduced into the strain energy formulations. Therefore, the new shell element can be used to model parallelogram shells. The analytical formulations of elastic forces and their Jacobian for the above two finite elements of gradient-deficient ANCF are also derived via the skills of tensor analysis. The generalized-alpha method is used to solve the huge set of system equations. Finally, four case studies including both static and dynamic problems are given to validate the proposed beam and cylindrical shell elements of gradient-deficient ANCF.     

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.     

Continuum Mechanics Modeling and Simulation of Carbon Nanotubes

The understanding of the mechanics of atomistic systems greatly benefits from continuum mechanics. One appealing approach aims at deductively constructing continuum theories starting from models of the interatomic interactions. This viewpoint has become extremely popular with the quasicontinuum method. The application of these ideas to carbon nanotubes presents a peculiarity with respect to usual crystalline materials: their structure relies on a two-dimensional curved lattice. This renders the cornerstone of crystal elasticity, the Cauchy–Born rule, insufficient to describe the effect of curvature. We discuss the application of a theory which corrects this deficiency to the mechanics of carbon nanotubes (CNTs). We review recent developments of this theory, which include the study of the convergence characteristics of the proposed continuum models to the parent atomistic models, as well as large scale simulations based on this theory. The latter have unveiled the complex nonlinear elastic response of thick multiwalled carbon nanotubes (MWCNTs), with an anomalous elastic regime following an almost absent harmonic range.     

A molecular based anisotropic shell model for single-walled carbon nanotubes

Single-walled carbon nanotubes (SWCNTs) are frequently modeled as isotropic elastic shells. However, there are obvious evidences showing that SWCNTs exhibit remarkable chirality induced anisotropy that should not be neglected in some cases. In this paper, we derive the closed-form expressions for the anisotropic elastic properties of SWCNTs using a molecular mechanics model. Based on these anisotropic elastic properties, we develop a molecular based anisotropic shell model (MBASM) for predicting the mechanical behavior of SWCNTs. The explicit expressions for the coupling of axial, circumferential, and torsional strains, the radial breathing mode frequency, and the longitudinal and torsional wave speeds are obtained. We show that the MBASM is capable of predicting the effects of size and chirality on these quantities. The efficiency and accuracy of the MBASM are validated by comparisons of the present results with the existing results.     

A study on the bending stiffness of single-walled carbon nanotubes and related issues

Single-walled carbon nanotubes (SWCNTs) are usually modeled as elastic tubes and their bending stiffness D is often related to their axial stretching modulus E (Young's modulus) as in mechanics of materials (i.e. D=EI where I is the moment of inertia of the tube). However, recent studies show that large discrepancies may exist when this relationship is used to predict Young's modulus of carbon nanotubes (CNTs) through bending dominated deformations. In the present paper, the bending stiffness of SWCNTs and some related issues are investigated by the combined use of the molecular-mechanics (M-M) model and the deformation mapping technique. Based on the analysis results, the contradictions mentioned above can be explained well. Furthermore, an analytical expression for the bending stiffness of SWCNTs is also presented. It shows that the bending stiffness of a SWCNT is approximately proportional to the cube of its radius which agrees well with the existing molecular dynamics simulation and continuum theory based results.     

STABILITY CHARACTERISTICS OF SINGLE-LAYERED ZINC OXIDE NANOSHEETS UNDER UNIAXIAL LOADING

This paper is aimed to propose a three-dimensional model which would be used for investigation on the mechanical behavior of single-layered zinc oxide nanosheets. To develop this model, molecular mechanics is coupled with the density functional theory. Simulating the hexagonal lattices of nanosheets as a hexagonal mechanical structure composed of structural beam elements, the buckling behavior of zinc oxide nanosheets is studied. Effects of different parameters on the stability of armchair and zigzag nanosheets are examined. It is shown that the buckling forces of zigzag nanosheets are slightly greater than those of armchair ones. However, with increasing size of nanosheets the effect of atomic structure on the stability of nanosheets diminishes.By studying the effect of end conditions on the buckling behavior of nanosheets, it is shown the stability of nanosheets is affected significantly by boundary conditions.     

Surface effects in non-uniform nanobeams: Continuum vs. atomistic modeling

Nanobeams are expected to be one of the key structural elements in nanotechnology. Contrary to macroscopic structures, surface effects can strongly influence the stress and deformation properties of nano-devices. In addition, at such small scales, material non-uniformity becomes significant and must be considered.In this work, a continuum model for nanobeams, including both surface effects and material heterogeneity is developed. The model treats the surfaces as separate material layers with finite thickness. The continuum solution is compared with atomistic simulations, from which the effective bulk and surface properties are computed independently. A special case of self-deflection due to surface non-uniformities, which is important for design of nanosensors, is studied. A comparison between continuum and atomistic solutions reveals differences, which originate from local transition effects in the neighborhood of strong non-uniformities. This discrepancy is addressed by defining an effective length, found by correlating the beam deflections from both methods.     

On the continuum modeling of carbon nanotubes

We have recently proposed a nanoscale continuum theory for carbon nanotubes. The theory links continuum analysis with atomistic modeling by incorporating interatomic potentials and atomic structures of carbon nanotubes directly into the constitutive law. Here we address two main issues involved in setting up the nanoscale continuum theory for carbon nanotubes, namely the multi-body interatomic potentials and the lack of centrosymmetry in the nanotube structure. We explain the key ideas behind these issues in establishing a nanoscale continuum theory in terms of interatomic potentials and atomic structures.     

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.     

Analysis of Thin Beams and Cables Using the Absolute Nodal Co-ordinate Formulation

The purpose of this paper is to present formulations for beam elements based on the absolute nodal co-ordinate formulation that can be effectively and efficiently used in the case of thin structural applications. The numerically stiff behaviour resulting from shear terms in existing absolute nodal co-ordinate formulation beam elements that employ the continuum mechanics approach to formulate the elastic forces and the resulting locking phenomenon make these elements less attractive for slender stiff structures. In this investigation, additional shape functions are introduced for an existing spatial absolute nodal co-ordinate formulation beam element in order to obtain higher accuracy when the continuum mechanics approach is used to formulate the elastic forces. For thin structures where bending stiffness can be important in some applications, a lower order cable element is introduced and the performance of this cable element is evaluated by comparing it with existing formulations using several examples. Cables that experience low tension or catenary systems where bending stiffness has an effect on the wave propagation are examples in which the low order cable element can be used. The cable element, which does not have torsional stiffness, can be effectively used in many problems such as in the formulation of the sliding joints in applications such as the spatial pantograph/catenary systems. The numerical study presented in this paper shows that the use of existing implicit time integration methods enables the simulation of multibody systems with a moderate number of thin and stiff finite elements in reasonable CPU time.     

A precise singular finite element for crack analysis

The multi-variable finite element algorithm based on the generalized Galerkin’smethod is more flexible to establish a finite element model in the continuum mechanies.Byusing this algorithm and numerical tests a new singular finite element for elasto-plasticfracture analysis has been formulated.The results of numerical tests show that the newelement possesses high accuracy and good performance.Some rules for formulating amulti-variable singular finite element are also discussed in this paper.