{"title":"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","authors":"Shengju Tang , Zhang Pan , Li-Cai Zhao","doi":"10.1016/j.micrna.2025.208276","DOIUrl":null,"url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"207 ","pages":"Article 208276"},"PeriodicalIF":3.0000,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Elastic modulus, ultimate stress, and toughness of pop-graphene nanotubes: A detailed analysis of structural and environmental factors\",\"authors\":\"Shengju Tang , Zhang Pan , Li-Cai Zhao\",\"doi\":\"10.1016/j.micrna.2025.208276\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>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.</div></div>\",\"PeriodicalId\":100923,\"journal\":{\"name\":\"Micro and Nanostructures\",\"volume\":\"207 \",\"pages\":\"Article 208276\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2025-07-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Micro and Nanostructures\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2773012325002055\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Micro and Nanostructures","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2773012325002055","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
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.