Phase transformations under deformation of chiral diamanes: atomistic simulations

Abstract

Recently, much attention has been paid to new two-dimensional carbon structures, for example, diamane, consisting of two graphene layers connected by covalent bonds and coated with hydrogen, fluorine, or chlorine [1]. Diamane is very promising for novel electronic and nanomechanical devices, which requires additional studies on their physical and mechanical properties [2]. The primary goal of the present work is to investigate phase transformations under deformation of chiral diamanes using molecular dynamics simulations.
Two stacks (AA and AB) of diamane covered with hydrogen with chirality from 0 (armchair) to 30o (zigzag) by increments of 5o were considered. All the simulations are conducted using the LAMMPS package with the AIREBO potential. Periodic boundary conditions are applied along all dimensions. To study phase transformations of chiral diamanes, uniaxial tension along x-axis is applied.
The highest strength was found for diamane with chiral angle 10o. The main deformation mechanisms were revealed: elongation of covalent bonds, rotation of valence angles and and chirality change. For diamanes with chiral angles of 5o, 10o and 15o, a phase transformation with continuous chirality change is observed under tension. Сhirality increases from 5o to 10.2o, from 10o to 18.8o, and from 15o to 23.3o.

REFERENCES

1. L.A. Chernozatonskii, P.B. Sorokin, A.G. Kvashnin, D.G. Kvashnin // JETP Letters. 2009, 90 (2), 134-138.
2. P.V. Polyakova, L.K. Galiakhmetova, R.T. Murzaev, D.S. Lisovenko, J.A. Baimova // Letters on Materials. 2023, 13, 171-176.

Speaker

Polina V. Polyakova
Institute for Metals Superplasticity Problems of RAS
Russia

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