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DETERMINATION OF GRAPHYNE ELASTICITY CONSTANTS BY THE MOLECULAR DYNAMICS METHOD

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Abstract

The molecular dynamics method is applied to calculate the stiffness constants of five structural configurations of graphyne. The latter is a carbon monolayer in which the atoms are arranged in a special way and characterized by \(sp\)- and \(sp^2\)-hybritization. It is revealed that the atom arrangement in a graphyne layer has a significant effect on the stiffness constants. It is determined that \(\gamma_2\)-graphyne has the highest stiffness constant \(c_{11}\) (1091 GPa) and that \(\alpha\)-graphyne has the smallest one (258 GPa). As shown in the study, \(\beta_3\)- and \(\gamma_2\)-graphyne are highly anisotropic structures.

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Authors and Affiliations

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

    P. V. Polyakova, R. T. Murzaev & J. A. Baimova

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  1. P. V. Polyakova
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  2. R. T. Murzaev
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  3. J. A. Baimova
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Correspondence to P. V. Polyakova.

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Translated from Prikladnaya Mekhanika i Tekhnicheskaya Fizika, 2023, Vol. 64, No. 6, pp. 176-178. https://doi.org/10.15372/PMTF20230620.

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Polyakova, P.V., Murzaev, R.T. & Baimova, J.A. DETERMINATION OF GRAPHYNE ELASTICITY CONSTANTS BY THE MOLECULAR DYNAMICS METHOD. J Appl Mech Tech Phy 64, 1097–1099 (2023). https://doi.org/10.1134/S0021894423060202

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  • DOI: https://doi.org/10.1134/S0021894423060202

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