弹性模量,极限应力和弹性石墨烯纳米管:结构和环境因素的详细分析

IF 3 Q2 PHYSICS, CONDENSED MATTER
Shengju Tang , Zhang Pan , Li-Cai Zhao
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引用次数: 0

摘要

本研究通过分子动力学模拟研究了pop-石墨烯纳米管的力学性能和断裂行为,重点研究了长度、直径、手性、壁数等结构参数以及温度、缺陷等外部因素对pop-石墨烯纳米管的影响。理论结果表明,扶手椅型纳米管由于键的垂直排列而表现出延性变形,而之字形型纳米管由于键的角度排列而表现出脆性断裂行为。定量分析表明,对于扶手椅结构,当长度从50 Å增加到150 Å时,极限应力降低了34.7%(从1068.3 GPa到697.7 GPa),而锯齿形结构在相同范围内的极限应力降低了25.7%(从791.5 GPa到588.4 GPa)。此外,增加直径导致扶手形纳米管的极限应力增加19.05%,而锯齿形纳米管的极限应力增加20.52%,突出了明显的尺寸依赖性强化效应。当温度从200 K升高到1000 K时,扶手形纳米管的弹性模量下降了56.2%,锯齿形纳米管的弹性模量下降了61.6%。此外,多壁结构的强度也有所降低,当墙数从1面墙增加到5面墙时,扶手椅结构的极限应力下降了17.4%,之字形结构的极限应力下降了16.5%。这些发现强调了pop-石墨烯纳米管的各向异性力学响应,这是由它们不同的原子排列和键取向驱动的。这项工作为pop-石墨烯纳米管的设计和优化提供了重要的见解,可用于纳米复合材料、纳米机电系统和高性能结构材料等需要定制机械性能的领域。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Elastic modulus, ultimate stress, and toughness of pop-graphene nanotubes: A detailed analysis of structural and environmental factors
This study investigates the mechanical properties and fracture behavior of pop-graphene nanotubes through molecular dynamics simulations, focusing on the influence of structural parameters such as length, diameter, chirality, and the number of walls, as well as external factors like temperature and defects. Theoretical results indicate that armchair-oriented nanotubes exhibit ductile-like deformation due to their perpendicular bond arrangement, while zigzag-oriented nanotubes display brittle fracture behavior owing to their angled bond alignment. Quantitative analysis reveals that for the armchair configuration, the ultimate stress decreases by 34.7 % (from 1068.3 GPa to 697.7 GPa) as the length increases from 50 Å to 150 Å, whereas the zigzag configuration shows a 25.7 % decrease (from 791.5 GPa to 588.4 GPa) over the same range. Additionally, increasing the diameter leads to a 19.05 % increase in ultimate stress for armchair nanotubes and a 20.52 % increase for zigzag nanotubes, highlighting a distinct size-dependent strengthening effect. Thermal softening significantly degrades mechanical performance, with the elastic modulus decreasing by 56.2 % for armchair and 61.6 % for zigzag nanotubes as temperature rises from 200 K to 1000 K. Furthermore, multi-walled structures show reduced strength, with the ultimate stress declining by 17.4 % for armchair and 16.5 % for zigzag configurations as the number of walls increases from 1 to 5. These findings underscore the anisotropic mechanical response of pop-graphene nanotubes, driven by their distinct atomic arrangements and bond orientations. This work provides critical insights into the design and optimization of pop-graphene nanotubes for applications requiring tailored mechanical properties in fields such as nanocomposites, nanoelectromechanical systems, and high-performance structural materials.
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CiteScore
6.50
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