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Molecular dynamics simulation on double-elastic deformation of zigzag graphene nanoribbons at low temperature

机译:之字形石墨烯纳米带低温双弹性变形的分子动力学模拟

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摘要

Molecular dynamics simulation was performed to study the deformation behaviors of Zigzag Graphene Nano-Ribbons (ZGNRs) 150 A × 150 A in size, and double-elastic deformation was observed at temperatures lower than 90 K. Essentially, at such a low temperature, the lattice vibration was significantly weakened and thus the lifetime of C-C bonds was prolonged considerably. Moreover, it was difficult for broken bonds to accumulate and resulted in the destructive fracture of ZGNRs at low temperature. As a result, the "phase transformation" from hexagonal to quasi-rectangular and subsequently the second elastic deformation took place. However, at higher temperatures, says, 300 K, brittle fracture was observed and the fracture strength decreased with temperature, which was consistent with previously reported results. Additionally at higher strain rate, the atoms could not respond to the external loading in time, the fracture strain and fracture strength were enhanced.
机译:进行了分子动力学模拟,研究了大小为150 A×150 A的之字形石墨烯纳米带(ZGNRs)的变形行为,并在低于90 K的温度下观察到了双弹性变形。晶格振动显着减弱,因此CC键的寿命大大延长。此外,断裂的键难以累积并导致低温下ZGNR的破坏性断裂。结果,发生了从六边形到准矩形的“相变”,随后发生了第二次弹性变形。但是,在300 K的较高温度下,观察到脆性断裂,断裂强度随温度而降低,这与先前报道的结果一致。此外,在较高的应变速率下,原子不能及时响应外部载荷,从而提高了断裂应变和断裂强度。

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  • 来源
    《Materials Science and Engineering》 |2014年第2期|1-6|共6页
  • 作者单位

    State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, 710049 Shaanxi, China;

    College of Physics and Information Technology, Shaanxi Normal University, Xi'an, 710062 Shaanxi, China;

    State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, 710049 Shaanxi, China;

    College of Physics and Information Technology, Shaanxi Normal University, Xi'an, 710062 Shaanxi, China;

    College of Physics and Information Technology, Shaanxi Normal University, Xi'an, 710062 Shaanxi, China;

    State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, 710049 Shaanxi, China,Department of Physics and Opt-electronic Engineering, Xi'an University of Arts and Science, Xi'an, 710065 Shaanxi, China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    GNRs; Mechanical properties; Molecular dynamics simulation;

    机译:GNR;机械性能分子动力学模拟;

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