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Analysis of Single-Walled Carbon Nanotubes Using a Chemical Bond Element Model
Ji-nan Lu,Hai-bo Chen*
Author NameAffiliationE-mail
Ji-nan Lu Department of Modern Mechanics, University of Science and Technology of China, Hefei 230027, China Key Laboratory of Mechanical Behavior and Design of Materials, Chinese Academy of Sciences, Hefei 230027, China  
Hai-bo Chen* Department of Modern Mechanics, University of Science and Technology of China, Hefei 230027, China Key Laboratory of Mechanical Behavior and Design of Materials, Chinese Academy of Sciences, Hefei 230027, China hbchen@ustc.edu.cn 
Abstract:
A three dimensional nano-scale finite element model (FEM), called the chemical bond element model, is proposed for the simulation of mechanical properties of single-walled carbon nanotubes (SWCNTs) based upon molecular mechanics method. Chemical bonds between carbon atoms are modeled by chemical bond elements. The constants of a sub-stiffness matrix are determined by using a linkage between molecular mechanics and continuum mechanics. In order to evaluate the correctness and performance of the proposed model, simulation was done to determine the influence of nanotube wall thickness, radius and length on the elastic modulus (Young's modulus and shear modulus) of SWCNTs. The simulation results show that the choice of wall thickness significantly affects the Young's modulus and shear modulus. The force field constants is also very important, because the elastic modulus is sensitive to force field constants and the elastic properties of SWCNT are related to the radii of the tubes. The contribution of length to elastic modulus is insignificant and can be ignored. In comparison with the Young's modulus and shear modulus reported in the literature, the presented results agree very well with the corresponding theoretical results and many experimental measurements. Furthermore, if the force constants are properly chosen, the present method could be conveniently used to predict the mechanical behavior of other single-walled nanotubes such as boron nitride nanotubes. The results demonstrate the value of the proposed model as a valuable tool in the study of mechanical behaviors of carbon nanotubes and in the analysis of nanotube-based equipments.
Key words:  Single-walled carbon nanotube, Finite element method, Elastic property, Molecular mechanics
FundProject:National Basic Research Program of China (No.2006CB300404)
Analysis of Single-Walled Carbon Nanotubes Using a Chemical Bond Element Model
吕计男,陈海波*
摘要:
提出了一种纳米尺度的有限元方法,碳纳米管中的碳-碳化学键被模拟为键单元.按照平衡关系,根据有限元理论,作用于每个碳原子上的作用力可以写成键单元的刚度矩阵与每个碳原子位移的乘积.在分子力学的基本假设下,键单元刚度矩阵的每个元素可以写为分子力学中力场常数的函数,这样建立起了宏观力学方法(有限元)与纳米尺度力学方法(分子力学)之间的联系.应用该方法模拟了扶椅型与锯齿型单壁碳纳米管的力学行为从而验证了该方法的有效性.分析结果说明单壁碳纳米管的弹性模量与管厚度的选取直接相关.此外,弹性模量对所选取的分子力学中的力场常数非常敏感,管的弹性模量显示出对半径的尺度依赖性,但是管长度对弹性模量的影响小到可以被忽略.
关键词:  单壁碳纳米管,有限元方法,弹性模量,分子力学
DOI:10.1088/1674-0068/21/04/353-360
分类号: