The mechanics and design of a local crystallization of amorphous for carbon material by molecular dynamics simulation

Achieving high strength and plasticity by means of microstructure manipulation of three-dimensional carbon material attracts researchers' attention. This work is primarily on the influence of sp2 content at micro and molecular level on mechanical properties by molecular dynamics simulation. Additionally, the influence of in-terfaces has been investigated by three multi-nanocapsule pillars assembled with the equiaxed amorphous models. The model that has the best fit between strength and plasticity we obtained is the amorphous model with 100% multi-layer nanotubes fragments, and with no interfaces. We found that the rotating and folding of fragments are the main microscopic deformation mechanisms of amorphous carbon materials with sp2 fraction decreasing attributed to the breaking of covalent bonds, which has also been verified in experiment. The rotation of the nanocapsule and the migration of the interface contribute more in the condition of the existence of in-terfaces in the amorphous carbon material.

Automated summary

Achieving high strength and plasticity in three-dimensional carbon materials through microstructure manipulation has drawn attention from researchers. This study focuses on the influence of sp2 content at the micro and molecular level on mechanical properties using molecular dynamics simulation. The effect of interfaces is also investigated using multi-nanocapsule pillars assembled with equiaxed amorphous models. The results show that the rotation and folding of fragments are the main deformation mechanisms in amorphous carbon materials, while the existence of interfaces contributes to the rotation of nanocapsules and migration of interfaces in the material.