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Conference publications

Abstracts

XXII conference

Study elastic properties of the carbyne by using the molecular dynamics method

Mikhailov F.N.

fedormihailov@yandex.ru

1 pp. (accepted)

We study the mechanical properties of the carbine. The model is an array of strings located in the cell with periodic boundaries on the sides. At a certain temperature model undergoes longitudinal stretching. Results on the deformation of chains calculated Young's modulus ≈ 3.1TPa whose order is consistent with the recently published work [1].

The essence of the computer simulation is that one end of the chain remains fixed and the second end of some applied force if it is not enough to fracture carbyne it increases. Thus, the tensile strength is determined; knowing the force applied to the chain lengthening and cross-sectional area can determine the Young's Modulus (1). We study three models. In the first model, we shall call it the M1, a force is applied instantaneously and remains constant all along the simulation time; the number of atoms in the chain - 100; the system is not isolated and constant temperature - 300K. The second model, we shall call it the M2, M1 is similar, only in the chain - 50 atoms. The third model, we shall call it the M3, isolated, initial temperature - 0K, applied force increases linearly Throughout the simulation time from 0 to 6.95nN; the number of atoms in the chain - 50.

References

1. Nair A.K., Cranford S.W. and BuehlerM.J. // EPL. 2011. 16002.



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