PSI - Issue 68

ScienceDirect Structural Integrity Procedia 00 (2025) 000–000 Structural Integrity Procedia 00 (2025) 000–000 Available online at www.sciencedirect.com Available online at www.sciencedirect.com ScienceDirect Available online at www.sciencedirect.com ScienceDirect

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Procedia Structural Integrity 68 (2025) 47–52

European Conference on Fracture 2024 Molecular dynamic simulation of the temperature effect on strength of carbyne-graphene nanoelements Kotrechko Sergiy a , Ovsjannikov Olexander a , Barvinko Mykhailo a, *, Stetsenko Nataliya a a G.V. Kurdyumov Institute for Metal Physics, National Academy of Sciences of Ukraine, 36, Acad. Vernadsky Blvd., Kyiv 03680, Ukraine Abstract The results of study of the temperature effect on strength of carbyne-graphene nanoelement (CGN) over a wide temperature range using the molecular dynamics technique are presented. The investigated CGN consisted of two graphene sheets connected by a ten-atom carbyne chain. It was ascertained that at temperatures lower than 1000 K, the average value of CGN strength decreases monotonically with increasing temperature according to a nearly linear dependence, and is accompanied by a scatter of strength values. This scatter increases as the temperature grows. It is shown that these regularities are due to the fluctuation-induced mechanism of the contact bonds breaking in carbene-graphene nanoelement. For the first time, it was found the phenomenon of transition from the instability of carbyne-graphene nanoelements due to the contact bond breaking to the instability, as a result of the fluctuation-induced formation of a Stone-Wales-like defect with the subsequent pulling out of the chain from the graphene sheet. This phenomenon is observed at temperatures higher than 1000 K. The obtained results may be used both for substantiating the working temperatures of CGN-based straintronics, and in the technologies of carbyne chains production. © 2025 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of ECF24 organizers K e ywords: carbyne; graphene; temperature dependence; Stone-Wales defect; atomic energy fluctuation European Conference on Fracture 2024 Molecular dynamic simulation of the temperature effect on strength of carbyne-graphene nanoelements Kotrechko Sergiy a , Ovsjannikov Olexander a , Barvinko Mykhailo a, *, Stetsenko Nataliya a a G.V. Kurdyumov Institute for Metal Physics, National Academy of Sciences of Ukraine, 36, Acad. Vernadsky Blvd., Kyiv 03680, Ukraine Abstract The results of study of the temperature effect on strength of carbyne-graphene nanoelement (CGN) over a wide temperature range using the molecular dynamics technique are presented. The investigated CGN consisted of two graphene sheets connected by a ten-atom carbyne chain. It was ascertained that at temperatures lower than 1000 K, the average value of CGN strength decreases monotonically with increasing temperature according to a nearly linear dependence, and is accompanied by a scatter of strength values. This scatter increases as the temperature grows. It is shown that these regularities are due to the fluctuation-induced mechanism of the contact bonds breaking in carbene-graphene nanoelement. For the first time, it was found the phenomenon of transition from the instability of carbyne-graphene nanoelements due to the contact bond breaking to the instability, as a result of the fluctuation-induced formation of a Stone-Wales-like defect with the subsequent pulling out of the chain from the graphene sheet. This phenomenon is observed at temperatures higher than 1000 K. The obtained results may be used both for substantiating the working temperatures of CGN-based straintronics, and in the technologies of carbyne chains production. © 2025 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of ECF24 organizers K e ywords: carbyne; graphene; temperature dependence; Stone-Wales defect; atomic energy fluctuation © 2025 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of ECF24 organizers

* Corresponding author. Tel.: +380 95 368 7218; fax: +380 44 424 2561. E-mail address: misagig@gmail.com * Corresponding author. Tel.: +380 95 368 7218; fax: +380 44 424 2561. E-mail address: misagig@gmail.com

2452-3216 © 2025 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of ECF24 organizers 2452-3216 © 2025 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of ECF24 organizers

2452-3216 © 2025 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of ECF24 organizers 10.1016/j.prostr.2025.06.021