Vol. 2, No. 2, 2007

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ISSN: 1559-3959
An Eshelby-type approach for defect energetics in carbon nanotubes

Liang Zhang and Jia Lu

Vol. 2 (2007), No. 2, 319–333
Abstract

This paper presents a method for characterizing the formation energy of Stone–Wales defect transformation in deforming carbon nanotubes. A formula is derived to show that the structural energy variation consists of the change of atomic potential due to bond reconfiguration in a local defective region, and an elastic correction that represents the influence of the remaining system. The advantage of the method lies in its computational efficiency. Specifically, global optimization for the configuration of the defective tube is eliminated. We use the method to investigate the formation energy distribution in nonuniformly deforming nanotubes, and to study the energetic interaction between multiple defects. Accuracy of the method is also assessed through numerical experiments.

Keywords
Stone–Wales defect, carbon nanotube, Eshelby method
Milestones
Received: 27 February 2006
Accepted: 27 June 2006
Published: 1 April 2007
Authors
Liang Zhang
Department of Mechanical and Industrial Engineering
Center for Computer Aided Design
The University of Iowa
Iowa City, IA 52242-1527
United States
Jia Lu
Department of Mechanical and Industrial Engineering
Center for Computer Aided Design
The University of Iowa
Iowa City, IA 52242-1527
United States