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

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 A and an interlayer distance is 3.4 A.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.