Geometry and Self-stress of Single-Wall Carbon Nanotubes and Graphene via a Discrete Model Based on a 2nd-Generation REBO Potential

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• 作者：Antonino Favata ; Andrea Micheletti ; Paolo Podio-Guidugli…
• 关键词：Carbon nanotubes ; Graphene ; Discrete model ; REBO potential ; Dihedral angles ; Nanostress ; Self ; stress ; Benchmark
• 刊名：Journal of Elasticity
• 出版年：2016
• 出版时间：October 2016
• 年：2016
• 卷：125
• 期：1
• 页码：1-37
• 全文大小：1,434 KB
• 刊物类别：Physics and Astronomy
• 刊物主题：Physics
  Mechanics
  Automotive and Aerospace Engineering and Traffic
  
• 出版者：Springer Netherlands
• ISSN：1573-2681
• 卷排序：125

文摘

The main purpose of this paper is to evaluate the self-stress state of single-walled Carbon NanoTubes (CNTs) and Flat Graphene Strips (FGSs) in their natural equilibrium state, that is, the state prior to the application of external loads. We model CNTs as discrete elastic structures, whose shape and volume changes are governed by a Reactive Empirical Bond-Order (REBO) interatomic potential of second generation. The kinematical variables we consider are bond lengths, bond angles, and dihedral angles; to changes of each of these variables we associate a work-conjugate nanostress. To determine the self-stress state in a given CNT, we formulate the load-free equilibrium problem as a minimum problem for the interatomic potential, whose solution yields the equilibrium nanostresses; next, by exploiting the nonlinear constitutive dependence we derive for nanostresses in terms of a list of kinematical variables, we determine the equilibrium values of the latter; finally, from the equilibrium values of the kinematical variables we deduce the natural geometry and, in particular, the natural radius.