Application of the higher‐order Cauchy–Born rule in mesh‐free continuum and multiscale simulation of carbon nanotubes
Application of the higher‐order Cauchy–Born rule in mesh‐free continuum and multiscale simulation of carbon nanotubes
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DOI：
10.1002/nme.2299
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发表时间：
2008-09
影响因子：
2.9
通讯作者：
Yuzhou Sun;K. Liew
中科院分区：
文献类型：
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作者：
Yuzhou Sun;K. Liew
本文研究了最近提出的高阶Cauchy-Born规则在碳纳米管（CNTs）连续介质模拟和多尺度分析中的应用。开发了一种无网格计算框架，用于实现由高阶柯西-伯恩规则导出的超弹性本构模型的数值计算。数值计算表明，考虑二阶变形梯度可以准确地显示单壁碳纳米管（SWCNT）的屈曲模式，并且较少的无网格节点可以很好地模拟均匀变形。采用桥接域方法将所建立的无网格方法与原子模拟相结合。采用耦合方法对单原子空位缺陷的单壁碳纳米管的弯曲屈曲和拉伸破坏进行了模拟，得到了较好的计算结果。版权所有©2008 John Wiley & Sons， Ltd
This paper investigates the application of a recently proposed higher‐order Cauchy–Born rule in the continuum simulation and multiscale analysis of carbon nanotubes (CNTs). A mesh‐free computational framework is developed to implement the numerical computation of the hyper‐elastic constitutive model that is derived from the higher‐order Cauchy–Born rule. The numerical computation reveals that the buckling pattern of a single‐walled carbon nanotube (SWCNT) can be accurately displayed by taking into consideration the second‐order deformation gradient, and fewer mesh‐free nodes can provide a good simulation of homogeneous deformation. The bridging domain method is employed to couple the developed mesh‐free method and the atomistic simulation. The coupling method is used to simulate the bending buckling of an SWCNT and the tensile failure of an SWCNT with a single‐atom vacancy defect, and good computational results are obtained. Copyright © 2008 John Wiley & Sons, Ltd.