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On the elastic properties of single-walled phagraphene nanotubes
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2020-08-01 , DOI: 10.1016/j.cplett.2020.137830
M.L. Pereira Júnior , J.M. De Sousa , W.H.S. Brandão , A.L. Aguiar , R.A. Bizao , L.A. Ribeiro Júnior , D.S. Galvão

Phagraphene (PhaG) is a quasi-planar 2D structure composed of 5-6-7 ring sequence. We have investigated the structural and mechanical properties of phagraphene nanotubes (PhaNTs) through fully atomistic reactive molecular dynamics (MD) simulations. For comparison purposes, the results were also contrasted to similar carbon nanotubes (CNTs). Results showed that PhaNTs and CNTs present similar brittle fracture mechanisms. The Young’s modulus values obtained for PhaNTs were smaller than the corresponding ones for CNTs. Both, PhaNTs and CNTs, present equivalent fracture strains ranging between 15% and 20%. For the ultimate strength values, CNTs present values about 30% higher than the corresponding ones for PhaNTs.



中文翻译:

关于单壁碳纳米管的弹性

石墨烯(PhaG)是一种准平面二维结构,由 5--6--7环序列。我们已经通过完全原子反应性分子动力学(MD)模拟研究了石墨烯纳米管(PhaNTs)的结构和力学性能。为了进行比较,还将结果与类似的碳纳米管(CNT)进行了对比。结果表明,PhaNT和CNT具有相似的脆性断裂机理。PhaNT的杨氏模量值小于CNT的杨氏模量值。PhaNT和CNT的等效断裂应变范围在15%至20%之间。对于极限强度值,CNT的值比PhaNTs的相应值高约30%。

更新日期:2020-08-06
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