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MOLECULAR DYNAMICS SIMULATION OF THE DEFORMATION BEHAVIOR OF THE GRAPHENE/Al COMPOSITE

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Abstract

We present the results of the molecular dynamics simulation of the deformation behavior of the graphene/Al composite. Morse potential parameters are considered and selected to describe interactions in the graphene/Al system. It is shown that the keeping at room temperature followed by the hydrostatic compression at 300 K and 600 K enables the preparation of strong composite materials. It is found that the graphene/Al composite formed at 600 K has the maximum strength limit and also demonstrates a high plasticity. It is revealed that due to a weak binding energy between graphene and Al during the deformation treatment, Al nanoparticles tend to coagulate. On the one hand, the occurrence of aluminum nanoparticles enhances the plasticity of the composite, but on the other hand, the composite is further destructed just on these nanoparticles. The obtained results contribute to a better understanding of the formation processes of composites based on crumpled graphene and Al nanoparticles.

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Funding

The work of L. R. Safina was supported by the Russian Science Foundation (grant No. 20-72-10112).

The work of E. A. Rozhnova was supported by the State Assignment of the Institute for Metals Superplasticity Problems, Russian Academy of Sciences.

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  1. Institute for Metals Superplacticity Problems, Russian Academy of Sciences, Ufa, Russia

    L. R. Safina & E. A. Rozhnova

  2. Ufa University of Science and Technology, Ufa, Russia

    E. A. Rozhnova

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  1. L. R. Safina
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Correspondence to L. R. Safina.

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Russian Text © The Author(s), 2023, published in Zhurnal Strukturnoi Khimii, 2023, Vol. 64, No. 2, 105903.https://doi.org/10.26902/JSC_id105903

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Safina, L.R., Rozhnova, E.A. MOLECULAR DYNAMICS SIMULATION OF THE DEFORMATION BEHAVIOR OF THE GRAPHENE/Al COMPOSITE. J Struct Chem 64, 240–252 (2023). https://doi.org/10.1134/S0022476623020087

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