Single-wall carbon nanotube mechanical behavior using the modified embedded atom method with bond order (MEAM-BO)
Single-wall carbon nanotube mechanical behavior using the modified embedded atom method with bond order (MEAM-BO)
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DOI：
10.1088/1361-651x/ac4d75
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发表时间：
2022-04-01
影响因子：
1.8
通讯作者：
Horstemeyer, M. F.
中科院分区：
文献类型：
--
作者：
Ababtin, Sultana;Adibi, Sara;Horstemeyer, M. F.
我们报道了具有键序势的改进嵌入原子方法（MEAM-BO）的能力，通过计算径向呼吸模式（RBM）的波数，弹性特性和折叠能量（Delta E），这些都与键曲率相关，可以准确地捕获单壁碳纳米管（SWCNT）的力学性能。我们发现，除了折叠能外，现有的MEAM-BO势给出的结果与实验和密度泛函理论（DFT）的结果有很好的相关性。更新MEAM-BO电位参数以产生swcnts系统的MEAM-BO*电位。有趣的是，包括swcnts数据库在内，改进了先前的C-H二元系统的拟合。先前的文献研究认为，CNTs直径d与RBM波数和折叠能量成反比。当将MEAM-BO*、MEAM-BO、REBO和ReaxFF与DFT结果进行比较时，我们发现MEAM-BO*在RBM波数、折叠能量和SWCNTs杨氏模量方面的结果与DFT最接近，特别是对于小直径SWCNTs。我们得出结论，MEAM-BO*捕获了swcnts的曲率效应和不饱和烃的键行为。
We report the capability of the modified embedded atom method with bond order (MEAM-BO) potential to capture single-wall carbon nanotube (SWCNT) mechanical properties accurately by calculating the wavenumber of the radial breathing mode (RBM), elastic properties, and folding energy (Delta E), which are all associated with bond curvature. We find that the existing MEAM-BO potential gives results that correlate well with experimental and density functional theory (DFT) results with the exception of the folding energy. The MEAM-BO potential parameters are updated to produce a MEAM-BO* potential for the SWCNT system. Interestingly, including the SWCNT data base, improved the previous fit of the C-H binary system. Previous studies in the literature concluded that the CNTs diameter, d, was inversely proportional to the RBM wavenumber and folding energy. When comparing MEAM-BO*, MEAM-BO, REBO, and ReaxFF with DFT results, we found that MEAM-BO* gave the closest results to DFT for the RBM wavenumbers, folding energy, and SWCNT Young's modulus, especially for small diameter SWCNTs. We conclude that MEAM-BO* captures SWCNT curvature effects and unsaturated hydrocarbons bond behavior.