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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.


The effect of the number of atoms in carbyne on its strength,Fc, and elasticity,kY(Y).
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Fig4: The effect of the number of atoms in carbyne on its strength,Fc, and elasticity,kY(Y).

Mentions: According to the results of ab initio simulations, breaking of the chain occurs at edge atomic bond, i.e., the edge atom comes off. It means that the magnitude of strength of the whole chain is determined by the strength of edge bond. The value of this strength depends both on the total number of atoms in the chain and on whether it is odd or even number. In accordance with the obtained results, the strength of chains with an odd number of atoms is higher in comparison with the strength of ‘even’ chains. Carbyne, containing five atoms, has a maximum strength Fc = 13.09 nN. Increasing in the number of atoms in the chains gives rise to an increase in the stiffness of the chain, kY. Starting from the number of atoms N ≥ 12, the strength becomes independent of the chain length and reaches 12.35 nN. According to the data given in [15,17], the strength of the infinite chain is 9.30 to 11.70 and 12.16 nN, respectively (Figure 4).Figure 4


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)

The effect of the number of atoms in carbyne on its strength,Fc, and elasticity,kY(Y).
© Copyright Policy - open-access
Related In: Results  -  Collection

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

Fig4: The effect of the number of atoms in carbyne on its strength,Fc, and elasticity,kY(Y).
Mentions: According to the results of ab initio simulations, breaking of the chain occurs at edge atomic bond, i.e., the edge atom comes off. It means that the magnitude of strength of the whole chain is determined by the strength of edge bond. The value of this strength depends both on the total number of atoms in the chain and on whether it is odd or even number. In accordance with the obtained results, the strength of chains with an odd number of atoms is higher in comparison with the strength of ‘even’ chains. Carbyne, containing five atoms, has a maximum strength Fc = 13.09 nN. Increasing in the number of atoms in the chains gives rise to an increase in the stiffness of the chain, kY. Starting from the number of atoms N ≥ 12, the strength becomes independent of the chain length and reaches 12.35 nN. According to the data given in [15,17], the strength of the infinite chain is 9.30 to 11.70 and 12.16 nN, respectively (Figure 4).Figure 4

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.