Collection of scientific works Nanosystems, nanomaterials, nanotechnologies
Year 2025 Volume 23, Issue 4
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S. O. KOTRECHKO1,2,3, O. V. OVSIANNIKOV1, and M. A. BARVINKO1

1G. V. Kurdyumov Institute for Metal Physics, N.A.S. of Ukraine, 36 Academician Vernadsky Blvd., UA-03142 Kyiv, Ukraine
2Taras Shevchenko National University of Kyiv, 60 Volodymyrs'ka Str., UA-01601 Kyiv, Ukraine
3National Technical University of Ukraine 'Igor Sikorsky Kyiv Polytechnic Institute', 37 Beresteiskyi Blvd., UA-03056 Kyiv, Ukraine

Molecular Dynamics Simulation of Temperature Dependence and Strain Rate Effect on the Strength of Carbyne–Graphene Nanoelements

999–1013 (2025)

PACS numbers: 31.15.xv, 34.20.Cf, 36.40.Qv, 61.48.-c, 62.25.Mn, 81.05.U-, 85.85.+j

Received 16 July, 2025

The presented results of molecular-dynamics simulations reveal the effect of temperature and strain rate on the strength of carbyne-graphene nanostructures (CGN), which are composed of graphene sheets connected by carbyne chains. A state-of-the-art 'Machine Learning' ACE potential is used for the simulations. As established, the strength of CGN is governed by the strength of contact bonds connecting carbyne chains with graphene sheets, and the bond-breaking process exhibits thermally activated behaviour. As demonstrated, in semi-logarithmic co-ordinates, the strength of CGN increases linearly with increasing strain rate; simultaneously, the sensitivity of strength to strain rate is rising as temperature increases. At T = 900 K, increasing the strain rate by two orders of magnitude leads to a strength increase of 6.5%. An increase in temperature at a constant strain rate results in a decrease in CGN strength. At a strain rate of 7.8·106 s-1 the decrease in CGN strength over a temperature range of 3-900 K does not exceed 20% that is significantly lower than the corresponding effect observed in metallic nanowires. The low sensitivity of CGN strength to temperature and strain rate substantiates their effective use as straintronics elements.

KEY WORDS: carbyne, graphene, carbyne-graphene nanoelements, contact bond, low-dimensional nanostructure, strength

DOI: https://doi.org/10.15407/nnn.23.04.0999

Citation:
S. O. Kotrechko, O. V. Ovsiannikov, and M. A. Barvinko, Molecular Dynamics Simulation of Temperature Dependence and Strain Rate Effect on the Strength of Carbyne–Graphene Nanoelements, Nanosistemi, Nanomateriali, Nanotehnologii, 23, No. 4: 999–1013 (2025); https://doi.org/10.15407/nnn.23.04.0999
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