Investigation on C(f)/PyC Interfacial Properties of C/C Composites by the Molecular Dynamics Simulation Method

In this paper, a molecular dynamics (MD) simulation model of carbon-fiber/pyrolytic-carbon (C(f)/PyC) interphase in carbon/carbon (C/C) composites manufactured by the chemical vapor phase infiltration (CVI) process was established based on microscopic observation results. By using the MD simulation method, the mechanical properties of the C(f)/PyC interphase under tangential shear and a normal tensile load were studied, respectively. Meanwhile, the deformation and failure mechanisms of the interphase were investigated with different sizes of the average length [Formula: see text] of fiber surface sheets. The empirical formula of the interfacial modulus and strength with the change of [Formula: see text] was obtained as well. The shear properties of the isotropic pyrolysis carbon (IPyC) matrix were also presented by MD simulation. Finally, the mechanical properties obtained by the MD simulation were substituted into the cohesive force model, and a fiber ejection test of the C/C composite was simulated by the finite element analysis (FEA) method. The simulation results were in good agreement with the experimental ones. The MD simulation results show that the shear performance of the C(f)/PyC interphase is relatively higher when [Formula: see text] is small due to the effects of non-in-plane shear, the barrier between crystals, and long sheet folding. On the other hand, the size of [Formula: see text] has no obvious influence on the interfacial normal tensile mechanical properties.