Using Molecular Dynamics to Assess Mechanical Properties of PAN-Based Carbon Fibers Comprising Imperfect Crystals with Amorphous Structures

We constructed an atomic structure model for a PANbased carbon fiber containing amorphous structures using molecular dynamics methods. It was found that basic physical properties such as crystallinity, Young’s modulus, and thermal conductivity of our model were nearly identical to those of real carbon fibers. We then obtained the tensile strength of a carbon fiber, which has no macro defects. We finally determined that the limitation of the tensile strength was 19 GPa. Keywords—Amorphous, carbon fiber, molecular dynamics, tensile strength.