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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 Simulation SMNS

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

    Jeffrey W. Kysar

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Kysar, J.W. Direct comparison between experiments and computations at the atomic length scale: a case study of graphene. Sci Model Simul 15, 143–157 (2008). https://doi.org/10.1007/s10820-008-9105-1

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