Numerical simulation for finite deformation of single-walled carbon nanotubes at finite temperature using temperature-related higher order Cauchy-Born rule based quasi-continuum model
Numerical simulation for finite deformation of single-walled carbon nanotubes at finite temperature using temperature-related higher order Cauchy-Born rule based quasi-continuum model
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DOI：
10.1016/j.commatsci.2011.11.029
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发表时间：
2012-04
影响因子：
3.3
通讯作者：
Xiangyang Wang;Xu Guo
中科院分区：
文献类型：
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作者：
Xiangyang Wang;Xu Guo
基于温度相关高阶Cauchy-Born规则（THCB规则），建立了一个模拟单壁碳纳米管（SWCNTs）在有限非零温度下大变形行为的无网格计算框架，其中二阶变形梯度参与了SWCNTs变形的运动学描述.以Helmholtz自由能为热力学势，采用局域谐波近似（LHA）建立了纳米尺度准连续本构模型。提出的数值方法，然后应用到四个数值例子在不同的载荷条件下。结果表明，该数值框架与分子动力学模拟结果吻合较好。
In the present study, a meshless computational framework for simulating the large deformation behaviors of single-walled carbon nanotubes (SWCNTs) at finite non-zero temperatures is established based on the so-called temperature-related higher order Cauchy-Born rule (THCB rule) where the second-order deformation gradient is involved in the kinematic description of the deformation of SWCNTs. The Helmholtz free energy is used as the thermodynamic potential and the local harmonic approximation (LHA) is adopted to construct the nanoscale quasi-continuum constitutive model. The proposed numerical approach is then applied to four numerical examples under different loading conditions. It is found that the results obtained by the proposed numerical framework agree well with those from molecular dynamics simulations.