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Direct comparison between experiments and computations at the atomic length scale: a case study of graphene

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Scientific Modeling and Simulations

Part of the book series: Lecture Notes in Computational Science and Engineering ((LNCSE,volume 68))

Abstract

This paper discusses a set of recent experimental results in which the mechanical properties of monolayer graphene molecules were determined. The results included the second-order elastic modulus which determines the linear elastic behavior and an estimate of the third-order elastic modulus which determines the non-linear elastic behavior. In addition, the distribution of the breaking force strongly suggested the graphene to be free of defects, so the measured breaking strength of the films represented the intrinsic breaking strength of the underlying carbon covalent bonds. The results of recent simulation efforts to predict the mechanical properties of graphene are discussed in light of the experiments. Finally, this paper contains a discussion of some of the extra challenges associated with experimental validation of multi-scale models.

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Authors and Affiliations

  1. Department of Mechanical Engineering, Columbia University, New York, NY, USA

    Jeffrey W. Kysar

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  1. Jeffrey W. Kysar
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Correspondence to Jeffrey W. Kysar .

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Editors and Affiliations

  1. Department of Nuclear Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA, 02139-4307, USA

    Sidney Yip

  2. Lawrence Livermore National Laboratory, University of California, 7000 East Avenue, P.O. Box 808, CA, Livermore, 94551, USA

    Tomás Diaz de la Rubia

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Kysar, J.W. (2008). Direct comparison between experiments and computations at the atomic length scale: a case study of graphene. In: Yip, S., de la Rubia, T.D. (eds) Scientific Modeling and Simulations. Lecture Notes in Computational Science and Engineering, vol 68. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-9741-6_11

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