碳纳米管力学性能分析分子结构有限元模型.pdfVIP

第6 卷第5 期 纳 米 科 技 No．5 2009 年10 月 Nanoscience ＆ Nanotechnology October 2009 碳纳米管力学性能分析的 分子结构有限元模型* 王和慧，陈一凡， 胡梦茜， 范景建 （华东理工大学机械与动力工程学院，上海 200237） 摘 要：基于分子结构力学理论，将C-C 共价键等效比拟为空间梁单元，利用ANSYS 的二次开发 工具APDL 语言编程创建能够恰当模拟碳纳米管原子间相互作用势的分子结构有限元模型，应用 该模型详细研究碳纳米管在简单拉伸和纯扭转时的力学性能及其尺度效应，即手性角和管径变化 对碳纳米管杨氏模量、泊松比和剪切模量的定量影响。计算结果表明，杨氏模量和剪切模量与大部 分相关文献的结果吻合，但泊松比的数值结果和尺度依赖性规律在国内外文献中尚未获得统一观 点，且在弹性模量、泊松比和剪切模量之间未发现明确的定量关系。 关键词：碳纳米管；分子结构有限元模型；力学性能；尺度效应 Molecular Structural Finite Element Modeling for the Analysis of the Mechanical Properties of Carbon Nanotubes WANG He-hui ， CHEN Yi-fan， HU Meng-xi， FAN Jing-jian (School of Mechanical and Power Engineering, East China University of Science and Technology, Shanghai 200237 ， China) Abstract: Based on the principle of molecular structural mechanics, 3D-beam elements are employed to simulate the covalent C-C bonds. A new type of Molecular Structural Finite Element Model is created in ANSYS to investigate the mechanical properties of SCNTs subjected to tension and torsion loads. The Young ’s moduli, Shear moduli and Poisson ’ ratios of SCNTs are calculated respectively, and the influence of scale effect of the mechanical properties are also re－ vealed in details. The computational results of Young ’s moduli and Shear moduli agree well with most of the existing theoretical and experimental results. While there has not yet obtained a uniform viewpoint about the value and scale ef－ fect of Poisson ’s ratio in the literature at home and abroad. And there has not been found any definite relationships ex－ isting among the three mechanical pr