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Mechanical properties of carbyne: experiment and simulations.

Kotrechko S, Mikhailovskij I, Mazilova T, Sadanov E, Timoshevskii A, Stetsenko N, Matviychuk Y - Nanoscale Res Lett (2015)

Bottom Line: The results of the high-field technique for obtaining and testing the carbyne strength in situ are presented.By using molecular dynamics simulation and ab initio calculations, a comprehensive analysis of the results is executed.For carbynes containing more than 10 to 12 atoms, the coefficient of elasticity (k Y  = 145.40 nN) and the elastic modulus (Y = 4631 GPa) are ascertain.

View Article: PubMed Central - PubMed

Affiliation: G. V. Kurdyumov Institute for Metal Physics, National Academy of Science of Ukraine, Vernadsky Boulevard, 36, Kyiv, 03680 Ukraine.

ABSTRACT
The results of the high-field technique for obtaining and testing the carbyne strength in situ are presented. By using molecular dynamics simulation and ab initio calculations, a comprehensive analysis of the results is executed. High-field technique for experimental measurement of the carbyne strength in situ is briefly described. It is shown that the technique used gives a lower estimation for strength of carbyne, which equals 251 GPa at T = 77 K. This value is close to the strength 7.85 nN (250 GPa) of contact atomic bond between carbyne and graphene sheet, from which the monatomic chain is pulled. The strength of carbyne itself is determined by strength of an edge atomic bond and it is ≈ 12.35 nN (393 GPa) at T = 0 K. For carbynes containing more than 10 to 12 atoms, the coefficient of elasticity (k Y  = 145.40 nN) and the elastic modulus (Y = 4631 GPa) are ascertain.

No MeSH data available.


Unraveling of monolayer graphene with formation and elongation of carbyne chains under tensile forces close to theoretical strength. Configurations at the initial time (a) and after 6.4 × 10−14 s (b) and 9.6 × 10−14 s (c).
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Fig2: Unraveling of monolayer graphene with formation and elongation of carbyne chains under tensile forces close to theoretical strength. Configurations at the initial time (a) and after 6.4 × 10−14 s (b) and 9.6 × 10−14 s (c).

Mentions: To analyze the unraveling process, molecular dynamics simulation of the carbon chain elongation of the graphene sheet at a temperature of 77 K was carried out under conditions of constant values of the applied force. Figure 2 illustrates the process of formation of an isolated linear carbon chain under the influence of mechanical forces of the electric field by unraveling the two-dimensional atomic network on the edge of a graphene monolayer. Molecular dynamics simulation has shown that the linear chains are formed and elongated by breaking bonds of the atoms of the chain with the surface of the graphene sheet (contact atomic bond #1 in Figure 2a). Figure 2 exhibits the successive stages of unraveling the graphene under the influence of an electric field producing mechanical load 7.82 nN, resulting in elongation of the chain. Configurations at the initial time (a) and after 6.4 × 10−14 s (b) and 9.6 × 10−14 s (c) are shown.Figure 2


Mechanical properties of carbyne: experiment and simulations.

Kotrechko S, Mikhailovskij I, Mazilova T, Sadanov E, Timoshevskii A, Stetsenko N, Matviychuk Y - Nanoscale Res Lett (2015)

Unraveling of monolayer graphene with formation and elongation of carbyne chains under tensile forces close to theoretical strength. Configurations at the initial time (a) and after 6.4 × 10−14 s (b) and 9.6 × 10−14 s (c).
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4384886&req=5

Fig2: Unraveling of monolayer graphene with formation and elongation of carbyne chains under tensile forces close to theoretical strength. Configurations at the initial time (a) and after 6.4 × 10−14 s (b) and 9.6 × 10−14 s (c).
Mentions: To analyze the unraveling process, molecular dynamics simulation of the carbon chain elongation of the graphene sheet at a temperature of 77 K was carried out under conditions of constant values of the applied force. Figure 2 illustrates the process of formation of an isolated linear carbon chain under the influence of mechanical forces of the electric field by unraveling the two-dimensional atomic network on the edge of a graphene monolayer. Molecular dynamics simulation has shown that the linear chains are formed and elongated by breaking bonds of the atoms of the chain with the surface of the graphene sheet (contact atomic bond #1 in Figure 2a). Figure 2 exhibits the successive stages of unraveling the graphene under the influence of an electric field producing mechanical load 7.82 nN, resulting in elongation of the chain. Configurations at the initial time (a) and after 6.4 × 10−14 s (b) and 9.6 × 10−14 s (c) are shown.Figure 2

Bottom Line: The results of the high-field technique for obtaining and testing the carbyne strength in situ are presented.By using molecular dynamics simulation and ab initio calculations, a comprehensive analysis of the results is executed.For carbynes containing more than 10 to 12 atoms, the coefficient of elasticity (k Y  = 145.40 nN) and the elastic modulus (Y = 4631 GPa) are ascertain.

View Article: PubMed Central - PubMed

Affiliation: G. V. Kurdyumov Institute for Metal Physics, National Academy of Science of Ukraine, Vernadsky Boulevard, 36, Kyiv, 03680 Ukraine.

ABSTRACT
The results of the high-field technique for obtaining and testing the carbyne strength in situ are presented. By using molecular dynamics simulation and ab initio calculations, a comprehensive analysis of the results is executed. High-field technique for experimental measurement of the carbyne strength in situ is briefly described. It is shown that the technique used gives a lower estimation for strength of carbyne, which equals 251 GPa at T = 77 K. This value is close to the strength 7.85 nN (250 GPa) of contact atomic bond between carbyne and graphene sheet, from which the monatomic chain is pulled. The strength of carbyne itself is determined by strength of an edge atomic bond and it is ≈ 12.35 nN (393 GPa) at T = 0 K. For carbynes containing more than 10 to 12 atoms, the coefficient of elasticity (k Y  = 145.40 nN) and the elastic modulus (Y = 4631 GPa) are ascertain.

No MeSH data available.