Abstract
Kagome graphene is a carbon allotrope similar to graphene, with a single-atom thickness and a co-planar atomic structure. Despite interesting electronic properties, its mechanical behavior is still elusive. We have investigated the tensile properties of Kagome graphene under various strain rates and finite temperatures using molecular dynamics simulations. The Young’s modulus, ultimate tensile strength, fracture strain, and fracture toughness of the unsupported bulk material were measured as 96 GPa, 43 GPa, 0.05, and 1.9 J m−3, respectively, at room temperature and a strain rate of 109 s−1. Two deformation-stages were observed under tensile loading: normal and wrinkled. Initially, the Kagome graphene system stays in a co-planar structure without wrinkling until the tensile strain reaches 0.04, where it starts to wrinkle, unlike graphene. The wrinkle wavelength and magnitude suggest a very low bending rigidity, and wrinkle formation does not follow a rate predicted by continuum mechanics. Furthermore, the fracture mechanism of wrinkled Kagome graphene is briefly discussed.
Highlights
Since its isolation and characterization in 2004 by Novosleov et al, graphene [1] has become the preeminent two-dimensional material in materials study; inspiring thousands of publications each year
We have investigated the mechanical properties of Kagome graphene (KG) at finite temperatures and various strain rates using molecular dynamics simulation
The fracture strain and fracture toughness are especially sensitive to the strain rates, and material properties react linearly to changes in temperature between 100 K and 500 K by becoming weaker and more ductile
Summary
Since its isolation and characterization in 2004 by Novosleov et al, graphene [1] has become the preeminent two-dimensional material in materials study; inspiring thousands of publications each year. The exemplary performance of graphene has inspired investigation into other materials in search of novel properties resulting from two-dimensional effects. Since the synthesis of unique two-dimensional materials is often non-trivial, advancements in computational chemistry and computational materials science have been instrumental in navigating the structure-properties-performance relationship for similar structures. These computational methods allow for the prediction of chemical, mechanical, and electrical properties of materials that are difficult or even impossible to synthesize. One of the two-dimensional materials that has garnered recent interest, and inspired our work, is Kagome graphene (KG). KG is a two-dimensional graphene allotrope of sp hybridized carbon arranged in a structure of trihexagonal tiling. Kagome graphene has not yet been synthesized, but computational methods have
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