Explicit solution of the radial breathing mode frequency of single-walled carbon nanotubes

On the basis of a molecular mechanics model, an analytical solution of the radial breathing mode (RBM) frequency of single-walled carbon nanotubes (SWCNTs) is obtained. The effects of tube chirality and tube diameter on the RBM frequency are investigated and good agreement between the present results and existing data is found. The present analytical formula indicates that the chirality and size dependent elastic properties are responsible for the effects of the chirality and small size on the RBM frequency of an SWCNT. The project supported by the National Natural Science Foundation of China (10402019), Shanghai Rising-Star Program (05QMX1421), Shanghai Leading Academic Discipline Project (Y0103), and Key Project of Shanghai Committee of Science and Technology (04JC14034).     

Analytical solutions for elastic binary nanotubes of arbitrary chirality

Analytical solutions for the elastic properties of a variety of binary nanotubes with arbitrary chirality are obtained through the study of systematic molecular mechanics. This molecular mechanics model is first extended to chiral binary nanotubes by introducing an additional outof-plane inversion term into the so-called stick-spiral model,which results from the polar bonds and the buckling of binary graphitic crystals. The closed-form expressions for the longitudinal and circumferential Young's modulus and Poisson's ratio of chiral binary nanotubes are derived as functions of the tube diameter. The obtained inversion force constants are negative for all types of binary nanotubes, and the predicted tube stiffness is lower than that by the former stick-spiral model without consideration of the inversion term, reflecting the softening effect of the buckling on the elastic properties of binary nanotubes. The obtained properties are shown to be comparable to available density functional theory calculated results and to be chirality and size sensitive. The developed model and explicit solutions provide a systematic understanding of the mechanical performance of binary nanotubes consisting of Ⅲ–Ⅴ and Ⅱ–Ⅵ group elements.     

单壁碳纳米管的扭转力学特性研究

利用基于高阶Cauchy-Born准则所建立的单壁碳纳米管本构模型,针对不同手性的单壁碳纳米管的扭转力学特性进行了研究.研究发现结构呈现对称性的锯齿型和扶手型单壁碳纳米管具有完全对称的扭转特性,而结构不对称的手性型单壁碳纳米管具有正反相异的扭转特性.同时,针对一系列手性不同的单壁碳纳米管的扭转力学特性展开了详细的研究.研究的部分结果与采用其他方法得到的结果进行了对比,证实了所提出方法以及预测结果的有效性和可行性.     

考虑材料各向异性的熔丝制造PLA点阵结构弹性各向同性设计

增材制造技术的兴起激发了国内外学者对结构创新设计的热情. 然而, 增材制造材料的各向异性为结构力学性能的预测与设计带来了一定的困难. 为了准确预测熔丝制造聚乳酸(PLA)材料和点阵结构的弹性性能, 并实现点阵结构的弹性各向同性设计, 首先, 本文采用正交各向异性弹性模型来描述PLA材料的弹性行为, 通过实验和计算得到了正交各向异性模型需要的9个独立的弹性常数. 然后, 设计了一种力学性能可调的二维组合桁架点阵结构, 基于代表体元法, 在不考虑材料各向异性的情况下推导出了其平面内等效弹性性能的解析表达式及弹性各向同性条件. 最后, 根据PLA材料的各向异性调整点阵结构内部杆件的弹性模量和厚度, 并基于代表体元法重新推导出了点阵结构平面内等效弹性性能的解析表达式及其弹性各向同性条件. 研究结果表明, 正交各向异性弹性模型适用于描述熔丝制造PLA材料的弹性行为, 基于该模型能够准确预测PLA材料在任意方向上的弹性模量. 在预测与设计熔丝制造点阵结构的力学性能时需要充分考虑材料的各向异性. 在考虑材料的各向异性之后, 基于代表体元法调整点阵结构的几何尺寸, 能够实现部分点阵结构的弹性各向同性设计.      

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.     

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.     

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.     

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.     

Torsional vibration and stability of functionally graded orthotropic cylindrical shells on elastic foundations

In this study, the torsional vibration and stability problems of functionally graded (FG) orthotropic cylindrical shells in the elastic medium, using the Galerkin method was investigated. Pasternak model is used to describe the reaction of the elastic medium on the cylindrical shell. Mixed boundary conditions are considered. The material properties and density of the orthotropic cylindrical shell are assumed to vary exponentially in the thickness direction. The basic equations of the FG orthotropic cylindrical shell under the torsional load resting on the Pasternak-type elastic foundation are derived. The expressions for the critical torsional load and dimensionless torsional frequency parameter of the FG orthotropic cylindrical shell resting on elastic foundations are obtained. The effects of variations of shell parameters, the exponential factor characterizing the degree of material gradient, orthotropy, foundation stiffness and shear subgrade modulus of the foundation on the critical torsional load and dimensionless torsional frequency parameter are examined.     

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.     

Electromechanical response of (3–0, 3–1) particulate,fibrous, and porous piezoelectric composites with anisotropic constituents: A model based on the homogenization method

An analytical framework based on the homogenization method has been developed to predict the effective electromechanical properties of periodic, particulate and porous, piezoelectric composites with anisotropic constituents. Expressions are provided for the effective moduli tensors of n-phase composites based on the respective strain and electric field concentration tensors. By taking into account the shape and distribution of the inclusion and by invoking a simple numerical procedure, solutions for the electromechanical properties of a general anisotropic inclusion in an anisotropic matrix are obtained. While analytical forms are provided for predicting the electroelastic moduli of composites with spherical and cylindrical inclusions, numerical evaluation of integrals over the composite microstructure is required in order to obtain the corresponding expressions for a general ellipsoidal particle in a piezoelectric matrix. The electroelastic moduli of piezoelectric composites predicted by the analytical model developed in the present study demonstrate excellent agreement with results obtained from three-dimensional finite-element models for several piezoelectric systems that exhibit varying degrees of elastic anisotropy.     

Extension,inflation and torsion of a residually stressed circular cylindrical tube

In this paper, we provide a new example of the solution of a finite deformation boundary-value problem for a residually stressed elastic body. Specifically, we analyse the problem of the combined extension, inflation and torsion of a circular cylindrical tube subject to radial and circumferential residual stresses and governed by a residual-stress dependent nonlinear elastic constitutive law. The problem is first of all formulated for a general elastic strain-energy function, and compact expressions in the form of integrals are obtained for the pressure, axial load and torsional moment required to maintain the given deformation. For two specific simple prototype strain-energy functions that include residual stress, the integrals are evaluated to give explicit closed-form expressions for the pressure, axial load and torsional moment. The dependence of these quantities on a measure of the radial strain is illustrated graphically for different values of the parameters (in dimensionless form) involved, in particular the tube thickness, the amount of torsion and the strength of the residual stress. The results for the two strain-energy functions are compared and also compared with results when there is no residual stress.     

Nanoscale finite element models for vibrations of single-walled carbon nanotubes: atomistic versus continuum

By the atomistic and continuum finite element models, the free vibration behavior of single-walled carbon nanotubes （SWCNTs） is studied. In the atomistic finite element model, the bonds and atoms are modeled by the beam and point mass elements, respectively. The molecular mechanics is linked to structural mechanics to determine the elastic properties of the mentioned beam elements. In the continuum finite element approach, by neglecting the discrete nature of the atomic structure of the nanotubes, they are modeled with shell elements. By both models, the natural frequencies of SWCNTs are computed, and the effects of the geometrical parameters, the atomic structure, and the boundary conditions are investigated. The accuracy of the utilized methods is verified in comparison with molecular dynamic simulations. The molecular structural model leads to more reliable results, especially for lower aspect ratios. The present analysis provides valuable information about application of continuum models in the investigation of the mechanical behaviors of nanotubes.     

Sliding contact problems involving inhomogeneous materials comprising a coating-transition layer-substrate and a rigid punch

This paper proposes a semi-analytical model for the two-dimensional contact problem involving a multi-layered elastic solid loaded normally and tangentially by a rigid punch. The solid is comprised of a homogeneous coating and substrate joined together by a graded elastic transition layer whose material properties exhibit an exponential dependence on the vertical coordinate. By applying the Fourier transform to the governing boundary value problem, we formulate analytic expressions for the stresses and displacements induced by the application of line forces acting both normally and tangentially at the origin. The superposition principle is then used to generalise these expressions to the case of distributed normal and tangential tractions acting on the solid surface. A pair of coupled integral equations are further derived for the parabolic stamp problem which are easily solved using collocation methods.     

The effects of chirality and boundary conditions on the mechanical properties of single-walled carbon nanotubes

The effects of chirality and boundary conditions on the elastic properties and buckling behavior of single-walled carbon nanotubes are investigated using atomistic simulations. The influences of the tube length and diameter are also included. It is found that the elastic properties of carbon nanotubes at small deformations are insensitive to the tube chirality and boundary conditions during compression. However, for large deformations occurred upon both compression and bending, the tube buckling behavior is shown to be very sensitive to both tube chirality and boundary conditions. Therefore, while the popular continuum thin shell model can be successfully applied to describe nanotube elastic properties at small deformation such as the Young’s modulus, it cannot correctly account for the buckling behavior. These results may allow better evaluation of nanotube mechanical properties via appropriate atomistic simulations.     

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.     

Application of results on Eshelby tensor to the determination of effective poroelastic properties of anisotropic rocks-like composites

The present work is devoted to the determination of the macroscopic poroelastic properties of anisotropic elastic porous materials saturated by a fluid under pressure. It makes use of the theoretical results provided by Withers [Withers, P.J., 1989. The determination of the elastic field of an ellipsoidal inclusion in a transversely isotropic medium, and its relevance to composite materials. Philosophical Magazine A 59 (4), 759–781.] for the problem of an ellipsoidal inclusion embedded in a transversely isotropic elastic medium. The particular case of a spherical inclusion is very important for rock-like composites such as argillite and shales. The implementation of these results in a micromechanical theory of poroelasticity allows to quantify the effects of the solid matrix anisotropy and of pore space on the effective poromechanical properties. Closed form expressions of Biot tensor and of Biot modulus are presented as well as numerical applications for anisotropic shales.     

含正交排列夹杂和缺陷材料的等效弹性模量和损伤

研究含正交排列夹杂和缺陷材料的等效弹性模量和损伤,推导了以Eshelby－Mori－Tanaka方法求解多相各向异性复合材料等效弹性模量的简便计算公式,针对含三相正交椭球状夹杂的正交各向异性材料,得到了由细观参量（夹杂的形状、方位和体积分数）表示的等效弹性模量的解析表达式．在此基础上,提出了一个宏细观结合的正交各向异性损伤模型,从而建立了以细观量为参量的含损伤材料的应力应变关系．最后,对影响材料损伤的细观结构参数进行了分析．     

Deformation of metallic single-walled carbon nanotubes in electric field based on elastic theory

The electromechanical properties of metallic single-walled carbon nanotubes (SWCNTs) in the electric field are demonstrated with a column shell model in this paper.A hemisphere model is introduced to determine the charge distribution and the local electric field in SWCNTs.By treating the SWCNT as an elastic column shell,the analytical solutions of the charged SWCNT’s axial strain and the radial strain are obtained.SWCNTs with a larger aspect ratio show greater deformation.The greatest radial deformation appears at the end of the tube.The significant axial strain can be induced in CNTs with a large length (around 100 nm) even though the applied electric field is not strong enough.When SWCNTs are fixed at both ends,the radius of SWCNTs becomes small along the axial position.