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首页> 外文期刊>Physical review. B, Condensed Matter And Materals Physics >Mechanics of defects in carbon nanotubes: Atomistic and multiscale simulations
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Mechanics of defects in carbon nanotubes: Atomistic and multiscale simulations

机译：碳纳米管中的缺陷力学：原子和多尺度模拟

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Molecular mechanics (MM) calculations together with coupling methods bridging MM and finite crystal elasticity are employed to simulate the fracture of defected carbon nanotubes (CNTs) and to compare with the available experimental results. The modified second generation Brenner potential (MTB-G2) is adopted in the calculations. Our MM calculations show fair agreement with quantum mechanical (QM) benchmarks, and indicate that one- and two-atom vacancies reduce the fracture strength of CNTs by 20%-33% (whereas the QM calculations predict 14%-27%), but these fracture strengths are still much higher than the experimental data. We then demonstrate that this experimental and theoretical discrepancy can be attributed to the presence of large-scale defects, such as those that may arise from oxidative purification processes. Simulations on multiwalled CNTs and tubes twisted prior to tensile loading show negligible effects on the fracture strength, which indicates that these are not the causes of low experimental values. The effects of chirality and tube diameter on fracture strengths are also investigated.
机译：利用分子力学（MM）计算以及桥接MM和有限晶体弹性的耦合方法来模拟缺陷碳纳米管（CNT）的断裂并与可用的实验结果进行比较。计算中采用了改进的第二代布伦纳势能（MTB-G2）。我们的MM计算表明与量子力学（QM）基准相当吻合，并且表明一原子和两原子空位会使CNT的断裂强度降低20％-33％（而QM计算预测为14％-27％），但是这些断裂强度仍远高于实验数据。然后，我们证明了这种实验上和理论上的差异可以归因于大规模缺陷的存在，例如那些可能由氧化纯化过程引起的缺陷。对在拉伸载荷之前扭曲的多壁CNT和管的仿真显示，其对断裂强度的影响可以忽略不计，这表明这些并不是导致实验值偏低的原因。还研究了手性和管直径对断裂强度的影响。

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