Lawrence Berkeley National Laboratory

This paper examines microscale and sub-microscale damage mechanisms in carbon nanotube (CNT) reinforced nanocomposites. A multiscale modeling framework with a damage model developed from molecular dynamics simulation, is employed to study the physical mechanisms of damage initiation and propagation in CNT nanocomposites at the sub-microscale. Two CNT arrangements, randomly dispersed and entangled agglomerates, are examined. This investigation offers insights into damage properties of particular configurations of CNTs in a polymer matrix, in addition to specific understanding related to damage concentration effects around the filler material at the sub-microscale. High spatial CNT concentration differential is observed to affect damage initiation and rate of damage. It is further shown to result in sub-microscale crack initiation at low global strains, a phenomenon that is also observed at agglomeration boundaries, which results in CNT agglomerations to behave as crack initiation sites.