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Mechanical Properties of Graphene Nanowiggles

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 Added by Douglas Galvao
 Publication date 2014
  fields Physics
and research's language is English




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In this work we have investigated the mechanical properties and fracture patterns of some graphene nanowiggles (GNWs). Graphene nanoribbons are finite graphene segments with a large aspect ratio, while GNWs are nonaligned periodic repetitions of graphene nanoribbons. We have carried out fully atomistic molecular dynamics simulations using a reactive force field (ReaxFF), as implemented in the LAMPPS (Large-scale Atomic/Molecular Massively Parallel Simulator) code. Our results showed that the GNW fracture patterns are strongly dependent on the nanoribbon topology and present an interesting behavior, since some narrow sheets have larger ultimate failure strain values. This can be explained by the fact that narrow nanoribbons have more angular freedom when compared to wider ones, which can create a more efficient way to accumulate and to dissipate strain/stress. We have also observed the formation of linear atomic chains (LACs) and some structural defect reconstructions during the material rupture. The reported graphene failure patterns, where zigzag/armchair edge terminated graphene structures are fractured along armchair/zigzag lines, were not observed in the GNW analyzed cases.



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Since the first successful synthesis of graphene just over a decade ago, a variety of two-dimensional (2D) materials (e.g., transition metal-dichalcogenides, hexagonal boron-nitride, etc.) have been discovered. Among the many unique and attractive properties of 2D materials, mechanical properties play important roles in manufacturing, integration and performance for their potential applications. Mechanics is indispensable in the study of mechanical properties, both experimentally and theoretically. The coupling between the mechanical and other physical properties (thermal, electronic, optical) is also of great interest in exploring novel applications, where mechanics has to be combined with condensed matter physics to establish a scalable theoretical framework. Moreover, mechanical interactions between 2D materials and various substrate materials are essential for integrated device applications of 2D materials, for which the mechanics of interfaces (adhesion and friction) has to be developed for the 2D materials. Here we review recent theoretical and experimental works related to mechanics and mechanical properties of 2D materials. While graphene is the most studied 2D material to date, we expect continual growth of interest in the mechanics of other 2D materials beyond graphene.
The van der Waals interactions between two parallel graphitic nanowiggles (GNWs) are calculated using the coupled dipole method (CDM). The CDM is an efficient and accurate approach to determine such interactions explicitly by taking into account the discrete atomic structure. Our findings show that the van der Waals forces vary from attraction to repulsion as nanoribbons move along their lengths with respect to each other. This feature leads to a number of stable and unstable positions of the system during the movement process. These positions can be tuned by changing the length of GNW. Moreover, the influence of the thermal effect on the van der Waals interactions is also extensively investigated. This work would give good direction for both future theoretical and experimental studies.
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