Modeling the large deformation behavior of CNTs via variational method

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, COATINGS & FILMS

Diamond and Related Materials Pub Date : 2025-05-08 DOI:10.1016/j.diamond.2025.112426

Reza Masoudi Nejad , Massoud Mir , Danial Ghahremani Moghadam , Mohammadreza Gharebaghi

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Abstract

In this paper, a structural mechanics approach is established based on molecular mechanics to investigate the behavior of single-walled carbon nanotubes (SWCNTs) under large tensile and compressive deformations for zigzag and armchair structures. By assuming a repeating simple cell in the CNT structure, which is called mechanical unit cell (MUC) and modeling the CNT as a truss, its mechanical properties such as Young's modulus and stress-strain curve can be obtained. The MUC is subjected to compressive and tensile loading in order to determine the deformation of the structure. The generalized Morse potential function is used to obtain the total strain energy of MUC based on the number of members in that cell. Employing the principle of minimum potential energy, the deformation of the MUC for the applied loading is calculated and then the stress-strain curve of the CNT is determined using the load and deformation values of the MUC. It was observed that the stress-strain diagram and Young's modulus of the nanotube are independent of CNT's length. The obtained stress-strain curves for CNTs are in good agreement with what has been reported in other research. The results show that in tension the armchair CNT has higher stiffness and mechanical strength than the zigzag CNT, and it is the opposite in compression.

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用变分方法模拟CNTs的大变形行为

本文建立了基于分子力学的结构力学方法，研究了单壁碳纳米管（SWCNTs）在锯齿形和扶手椅形结构下的大拉伸和压缩变形行为。通过在碳纳米管结构中假设一个重复的简单单元，即机械单元单元（MUC），并将碳纳米管建模为桁架，可以得到其杨氏模量和应力-应变曲线等力学特性。MUC承受压缩和拉伸载荷，以确定结构的变形。利用广义莫尔斯势函数，根据单元内构件的个数，求出单元的总应变能。利用最小势能原理，计算了复合材料在外加载荷作用下的变形，利用复合材料的载荷和变形值确定了碳纳米管的应力-应变曲线。结果表明，碳纳米管的应力应变图和杨氏模量与碳纳米管的长度无关。得到的CNTs的应力-应变曲线与其他研究报道的结果吻合良好。结果表明：在拉伸条件下，扶手椅型碳纳米管具有较高的刚度和机械强度，而在压缩条件下，扶手椅型碳纳米管具有较高的刚度和机械强度；

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Diamond and Related Materials 工程技术-材料科学：综合

CiteScore

6.00

自引率

14.60%

发文量

702

审稿时长

2.1 months

期刊介绍： DRM is a leading international journal that publishes new fundamental and applied research on all forms of diamond, the integration of diamond with other advanced materials and development of technologies exploiting diamond. The synthesis, characterization and processing of single crystal diamond, polycrystalline films, nanodiamond powders and heterostructures with other advanced materials are encouraged topics for technical and review articles. In addition to diamond, the journal publishes manuscripts on the synthesis, characterization and application of other related materials including diamond-like carbons, carbon nanotubes, graphene, and boron and carbon nitrides. Articles are sought on the chemical functionalization of diamond and related materials as well as their use in electrochemistry, energy storage and conversion, chemical and biological sensing, imaging, thermal management, photonic and quantum applications, electron emission and electronic devices. The International Conference on Diamond and Carbon Materials has evolved into the largest and most well attended forum in the field of diamond, providing a forum to showcase the latest results in the science and technology of diamond and other carbon materials such as carbon nanotubes, graphene, and diamond-like carbon. Run annually in association with Diamond and Related Materials the conference provides junior and established researchers the opportunity to exchange the latest results ranging from fundamental physical and chemical concepts to applied research focusing on the next generation carbon-based devices.