Umeno Yoshitaka, Kubo Atsushi, Wang Chutian, Shima Hiroyuki
Institute of Industrial Science, The University of Tokyo, 4-6-1, Komaba, Tokyo 153-8505, Japan.
Department of Environmental Sciences, University of Yamanashi, 4-4-37, Takeda, Yamanashi 400-8510, Japan.
Nanomaterials (Basel). 2022 Jul 29;12(15):2617. doi: 10.3390/nano12152617.
In general, the insertion of Stone-Wales (SW) defects into single-walled carbon nanotubes (SWNTs) reduces the buckling resistance of SWNTs under axial compression. The magnitude of reduction is more noticeable in zigzag-type SWNTs than armchair- or chiral-type SWNTs; however, the relation between the magnitude of reduction and aspect ratio of the zigzag SWNTs remains unclear. This study conducted molecular dynamics (MD) simulation to unveil the buckling performance of zigzag SWNTs exhibiting SW defects with various tube diameter. The dependencies of energetically favorable buckling modes and the SW-defect induced reduction in the critical buckling point on the tube diameter were investigated in a systematic manner. In particular, an approximate expression for the critical buckling force as a function of the tube diameter was formulated based on the MD simulation data.
一般来说，在单壁碳纳米管（SWNTs）中引入斯通-威尔士（SW）缺陷会降低SWNTs在轴向压缩下的抗屈曲能力。这种降低幅度在锯齿型SWNTs中比扶手椅型或手性型SWNTs中更为明显；然而，锯齿型SWNTs的降低幅度与长径比之间的关系仍不明确。本研究进行了分子动力学（MD）模拟，以揭示具有不同管径的呈现SW缺陷的锯齿型SWNTs的屈曲性能。系统地研究了能量上有利的屈曲模式以及SW缺陷引起的临界屈曲点降低对管径的依赖性。特别是，基于MD模拟数据建立了临界屈曲力随管径变化的近似表达式。
