Stress-strain behavior of two-layer graphene with different chirality

Document Type : Original Research Paper

Authors

1 faculty of engineering, university of shahreza, Isfahan, Iran

2 Department of Mechanical Engineering, Faculty of Engineering, University of Shahreza, Shahreza, Iran

10.22034/jna.2021.681549

Abstract

Graphene is a two-dimensional sheet containing carbon atoms arranged as a
honeycomb lattice. Graphene has been recently the subject of much interest due
to its unique mechanical, thermal, and electrical properties. The experimental
method for calculating the mechanical properties of graphene is complex
because of its nanoscale lateral dimension, so the use of the theoretical method
for calculating the properties of monolayer graphene has also received much
attention recently.
In this study, two-layer graphene with two different chirality angles was modeled
by molecular dynamics in LAMMPS software. In summary, this research involves
producing the primary structure, balancing the sample, applying the axial tensile
test, and extracting the stress-strain graph from the sample. The simulated
graphene has a value of 102.2*100.8 Å and an interlayer distance is 3.4 Å.
The results showed that as the number of sheets increased, the amount of
Young's modulus was more than that of the single-layer graphene. In addition,
the fracture strength of the two-layer armchair graphene is greater than the
fracture strength of the two-layer zigzag graphene. Then, by increasing the
chirality angle, the fracture strength decreases. Finally, it was shown that by
increasing the chirality angle in two-layer graphene from 0 ° (armchair) to 30 °
(zigzag), the Young's modulus value increases, while by increasing the chirality
angle in single-layer graphene from 0 ° to 30 °, the Young's modulus does not
change significantly

Keywords