Tribological Properties of Graphene and Boron-Nitride Layers: A Fully Atomistic Molecular Dynamics Study


Graphene has been one of the most important subjects in materials science in the last years. Recently, the frictional characteristics of atomically thin sheets were experimentally investigated using atomic force microscopy (AFM). A new mechanism to explain the enhanced friction for these materials, based on elastic compliance has been proposed. Here, we have investigated the tribological properties of graphene and boron-nitride (single and multi-layers) membranes using fully atomistic molecular dynamics simulations. These simulations were carried out using classical force fields, as implemented in the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. The used structural models contain typically hundreds of thousands of atoms. In order to mimic the experimental conditions, an artificial AFM tip was moved over the membranes and the tribological characteristics determined in terms of forces and energies. Our results are in good agreement with the available experimental data. They show that the observed enhanced tribological properties can be explained in terms of out-of-plane geometrical distortions and elastic waves propagation. They validate the general features of the model proposed by Lee et al. (Science 328, 76 (2010).

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Work supported in part by the Brazilian agenices CAPES, CNPq and FAPESP.

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Correspondence to Ricardo P. dos Santos.

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dos Santos, R.P., Machado, L.D., Legoas, S.B. et al. Tribological Properties of Graphene and Boron-Nitride Layers: A Fully Atomistic Molecular Dynamics Study. MRS Online Proceedings Library 1407, 706 (2012).

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