Mechanics and Crack Analysis of Irida Graphene Bilayer Composite: A Molecular Dynamics Study

Abstract

In this paper, we conducted molecular dynamics simulations to investigate the mechanical properties of double-layer and monolayer irida graphene (IG) structures and the influence of cracks on them. IG, a new two-dimensional material comprising fused rings of 3-6-8 carbon atoms, exhibits exceptional electrical and thermal conductivity, alongside robust structural stability. We found the fracture stress of the irida graphene structure on graphene sheet exceeds that of the structure comprising solely irida graphene. Additionally, the fracture stress of bilayer graphene significantly surpasses that of bilayer irida graphene. We performed crack analysis in both IG and graphene and observed that perpendicular cracks aligned with the tensile direction result in decreased fracture stress as the crack length increases. Moreover, we found that larger angles in relation to the tensile direction lead to reduced fracture stress. Across all structures, 75° demonstrated the lowest stress and strain. These results offer valuable implications for utilizing bilayer and monolayer IG in the development of advanced nanoscale electronic devices.