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Aluminum–Carbon Interaction at the Aluminum–Graphene and Aluminum–Graphite Interfaces

  • ORDER, DISORDER, AND PHASE TRANSITION IN CONDENSED SYSTEM
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Abstract

The interaction of liquid and solid aluminum with the graphene and graphite surfaces is studied using the density functional theory and a molecular dynamics simulation. The Morse potential is parameterized using the results of ab initio calculations in order to describe the interaction between aluminum and carbon atoms. This potential is used to investigate the interaction of a molten aluminum drop with the (0001) graphite surface theoretically. The properties of the free aluminum melt surface and the contact surface formed upon wetting graphite by the molten drop are calculated. The calculation results agree well with the available experimental data.

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Funding

This work was supported by the Russian Science Foundation, project no. 16-12-10424-P.

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  1. Troitsk Institute for Innovation and Fusion Research, 108840, Troitsk, Moscow, Russia

    V. V. Reshetniak

  2. Vladimir State University, 600000, Vladimir, Russia

    A. V. Aborkin

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  1. V. V. Reshetniak
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Correspondence to V. V. Reshetniak.

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Translated by K. Shakhlevich

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Reshetniak, V.V., Aborkin, A.V. Aluminum–Carbon Interaction at the Aluminum–Graphene and Aluminum–Graphite Interfaces. J. Exp. Theor. Phys. 130, 214–227 (2020). https://doi.org/10.1134/S1063776120010173

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