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A van der Waals contact-bond model for low-dimensional nanoscale carbon materials based on the quasi-continuum method

Published online by Cambridge University Press:  09 December 2019

Xiangyang Wang ,
Huibo Qi ,
Zhongyu Sun  and
Lifen Hu
Xiangyang Wang*
Affiliation:
School of Transportation, Ludong University, Yantai, Shandong 264025, China
Huibo Qi
Affiliation:
School of Transportation, Ludong University, Yantai, Shandong 264025, China
Zhongyu Sun
Affiliation:
School of Transportation, Ludong University, Yantai, Shandong 264025, China
Lifen Hu
Affiliation:
School of Transportation, Ludong University, Yantai, Shandong 264025, China
*
a)Address all correspondence to this author. e-mail: wxy017@126.com
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Abstract

In order to develop an efficient and accurate quasi-continuum approach for contact problems of low-dimensional nanoscale carbon materials, a van der Waals contact-bond model is proposed in this study. This method can involve the important information of nano- and micro-structures, such as the bonded carbon atom interactions and the long-range van der Waals effect, which is usually homogenized and neglected in continuum methods. The degree of freedom of the atomic systems can be reduced dramatically; therefore, the model is beneficial for rapid simulations and large-scale computations of carbon nano-components. The so-called higher-order Cauchy–Born rule is used to establish the geometrically consistent constitutive model, and a meshless local Petrov–Galerkin-based computational framework is constructed for the mechanical responses of carbon nanoscale systems. The stiffness matrix is derived analytically, and the incremental governing equation is solved with the Newton–Raphson iteration method. Consequently, this method is much faster than order-N2 approaches such as molecular dynamic simulation.

Keywords

nanoscale contact behaviorsquasi-continuum methodhigher-order Cauchy–Born rulemeshless computational scheme
Type
Article
Information
Journal of Materials Research , Volume 34 , Issue 24 , 30 December 2019 , pp. 4011 - 4023
Copyright
Copyright © Materials Research Society 2019 

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