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A model for the strength of pure carbon nanotube (CNT) fibers is derived and parametrized using experimental data and computational simulations. The model points to the parameters of the subunits that must be optimized in order to produce improvements in the strength of the macroscopic CNT fiber, primarily nanotube length and shear strength between CNTs. Fractography analysis of the CNT fibers reveals a fibrous fracture surface and indicates that fiber strength originates from resistance to nanotube pull-out and is thus proportional to the nanotube-nanotube interface contact area and shear strength. The contact area between adjacent nanotubes is determined by their degree of polygonization or collapse, which in turn depends on their diameter and number of layers. We show that larger diameter tubes with fewer walls have a greater degree of contact, as determined by continuum elasticity theory, molecular mechanics, and image analysis of transmission electron micrographs. According to our model, the axial stress in the CNTs is built up by stress transfer between adjacent CNTs through shear and is thus proportional to CNT length, as supported by data in the literature for CNT fibers produced by different methods and research groups. Our CNT fibers have a yarn-like structure in that rather than being solid, they are made of a network of filament subunits. Indeed, the model is consistent with those developed for conventional yarn-like fibers.

Multi-walled carbon nanotubes were synthesized by chemical vapor deposition from pure toluene and toluene/diazine mixtures using ferrocene as a catalyst precursor at 760 degrees C. As recently announced, characterization of the resulting nanotube films showed that, unlike pure carbon nanotubes, those grown in the presence of nitrogen have an extremely high degree of internal order, both in terms of the uniform chirality in the nanotube walls and of the crystallographic register between them. Here, the structure, defects, and morphology of the nanotubes were analyzed in depth using advanced electron microscopy techniques, and compared with existing models and observations. Nitrogen, which seems to be responsible for the dramatic structural order, was found to segregate preferentially within the core of the nanotubes.