Abstract
With an ultralarge surface-to-volume ratio, a recently synthesized three-dimensional graphene structure, namely, carbon honeycomb, promises important engineering applications. Herein, we have investigated, via molecular dynamics simulations, its mechanical properties, which are inevitable for its integrity and desirable for any feasible implementations. The uniaxial tension and nanoindentation behaviors are numerically examined. Stress–strain curves manifest a transformation of covalent bonds of hinge atoms when they are stretched in the channel direction. The load–displacement curve in nanoindentation simulation implies the hardness and Young’s modulus to be 50.9 GPa and 461±9 GPa, respectively. Our results might be useful for material and device design for carbon honeycomb-based systems.
Highlights
Graphene is known widely, due to its excellent mechanical nature, as a so-called “miracle material”, with many of its characteristics measured experimentally or theoretically exceeding those obtained in other materials: A Young’s modulus of 1 TPa and intrinsic strength of 130 GPa [1,2], high stiffness [3] and fracture strain [4,5], a normal-auxeticity mechanical phase transition [5], etc
We discussed the elastic and plastic behaviors of sym-ac3–sp2 carbon honeycomb (CHC) and especially the sym-ac3–sp2–sp3 CHC which is slightly more stable according to our DFT calculation and previous experimental study, using LAMMPS to carry out a typical uniaxial tension and nanoindentation simulation
In the case of uniaxial tension, we discussed the yield stage in the stress–strain curve of the sym-ac3–sp2–sp3 CHC caused by a intriguing transformation of covalent bonds of hinge atoms from strong sp3 to comparatively weak sp2, and we determined the Young’s moduli at room temperature, 542 ± 4 GPa for the sym-ac3–sp2 CHC and 551 ± 4 GPa for the sym-ac3–sp2–sp3 CHC, which are in great agreement with a previous analytical study
Summary
Due to its excellent mechanical nature, as a so-called “miracle material”, with many of its characteristics measured experimentally or theoretically exceeding those obtained in other materials: A Young’s modulus of 1 TPa and intrinsic strength of 130 GPa [1,2], high stiffness [3] and fracture strain [4,5], a normal-auxeticity mechanical phase transition [5], etc Due to these predominant properties, graphene has promising potential to be employed in various applications: Paints and coatings of nanocomposites [4,6], flexible electronics [7], and bioapplications [8,9,10]. Meng et al investigated the out-of-plane compression behaviors of both acn–sp2–sp and zzm–sp2–sp CHCs using MD simulation with AIREBO potential [20] Despite these studies, a full and clear understanding of the inner mechanism of the deformation of CHCs is still lacking but desirable due to its various promising applications as an engineering material. We built an out-of-plane nanoindentation test to investigate the plastic deformation behaviors of ac2–sp2–sp CHCs, giving the hardness and Young’s modulus
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