Mechanical properties of helically twisted carbyne fibers

Carbyne composed of sp-hybridized carbon atoms is perfectly one-dimensional material, showing superior mechanical properties as a promising building material for nanodevices. Such nanomaterials as carbon nanotube ropes with hierarchical helical structures hold a promise for potential applications. Here, a bottom-up theoretical model is established to investigate the mechanical properties of this kind of novel nanomaterials. The effect of helical structures is revealed by comparing the mechanical properties of carbyne ropes. The dependence of the mechanical properties of materials on the initial helical angles and fiber numbers at different structural levels are examined. Carbyne ropes are found with higher deformation ability and elastic property which can be easily tuned via their microstructural parameters. This work provides inspirations for optimal design of advanced nanomaterials with helical structures.