Molecular Dynamics Analysis on Compressive Strength of PAN-Based Carbon Fibers

We investigated the compressive strength of PAN-based carbon fibers containing both amorphous and crystalline structures using molecular dynamics simulations. In addition, we investigated the buckling behavior of graphene and graphite crystals under compressive loading. The calculated buckling stresses of those crystals with different aspect ratios agree well with the results by the Euler's buckling theory. We finally found that the compressive strength of the PAN-based carbon fiber with a large amount of amorphous structures was 11 GPa. Moreover, a fracture of the PAN-based carbon fiber begins due to the buckling of carbon layers in crystallites, and propagates with the shear slipping in the crystallites. On the other hand, the compressive strength of the carbon fiber with a small amount of amorphous structures was only 2 GPa. Thus, it was found that the amorphous structure significantly affects the compressive strength of PAN-based carbon fibers.