Deformation mechanisms for graphyne under tensile loading

Abstract

The search for new materials for the creation of electronic nanodevices is currently of great importance. Among them, 2D nanostructures such as graphyne attract special attention due to their unique physical and mechanical properties.
In this work, the mechanical behaviour of graphynes under uniaxial tension at 0 K is studied by the molecular dynamics. The following structures were considered: graphene, b1-, b3-, g1- и g2- graphynes. The problem conditions allowed the formation of wrinkles [1,2,3].
Four main stages of deformation can be distinguished for all the considered structures. In each of them, two mechanisms - bond elongation/rotation combined with wrinkle formation - operate to different degrees. In the first stage, elastic deformation proceeds by small changes in covalent bonds and valence angles. The graphynes remains flat. In the second stage, there is a change from a flat shape to a wrinkled sheet shape. In the third stage, further elongation of bonds is limited and the depth of folds increases. In the fourth, abrupt changes in angles occur, stresses decrease and the graphyne flattens again.
The results obtained allow a detailed understanding of the deformation behaviour of new structures such as graphynes, which is important for their future application in new electronic devices.
Work was supported by the State Assignement of IMSP RAS (Young Scientist Laboratory).
References:
1. A.H. Akhunova, Y.A. Baimova, Journal of Technical Physics (2023), 93, 4, 445.
2. A.Kh. Akhunova, L.Kh. Galiakhmetova, J.A. Baimova, Appl. Sci. (2023), 13, 9.
3. A.Kh. Akhunova, R.T. Murzaev, J.A. Baimova, Comp. Mater. Science (2024), 244, 113230.

Speaker

Angelina Kh. Akhunova
Institute for Metals Superplasticity Problems of the Russian Academy of Sciences, Khalturina 39, Ufa 450001
Russia

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