Simulation of mechanical performance limits and failure of carbon nanotube composites

The mechanical properties of carbon nanotube (CNT) fiber composites are steadily approaching those of traditional carbon fiber composites. This work is focused on establishing a plausible upper bound on these properties by modeling the elastic deformations, yield, and fracture of idealized CNT composites using reactive molecular dynamics. Amorphous carbon (AC) was used for the matrix material because of its structural simplicity and physical compatibility with the CNT fillers. Three different arrangements of CNTs in the simulation cell were investigated: a single-wall nanotube (SWNT) array, a multi-wall nanotube (MWNT) array, and a SWNT bundle system. The SWNT and MWNT array systems are clearly idealizations, but the SWNT bundle system is a step closer to real systems in which individual tubes aggregate into large assemblies. Chemical crosslinking was modeled by adding bonds between the CNTs and AC to explore the balance between weakening the CNTs and improving fiber-matrix load transfer. The simulation results reported here clarify the impact of CNT dispersion, the extent of crosslinking, and CNT-templated matrix structuring on the mechanical properties of CNT composites.