Computational study of the effect of core-skin structure on the mechanical properties of carbon nanofibers

M He and K Joshi and LV Zhigilei, JOURNAL OF MATERIALS SCIENCE, 56, 14598-14610 (2021).

DOI: 10.1007/s10853-021-06221-5

The effect of the core-skin structure on the mechanical properties of carbon nanofibers is investigated in large-scale molecular dynamics simulations of tensile deformation of carbon nanofibers with the core- skin and homogeneous structures. Contrary to an established notion of the deleterious effect of the skin layer on the strength of carbon fibers, the presence of a high-quality skin layer is found to increase both the Young's modulus and tensile strength of the nanofiber. A detailed analysis of the fracture process indicates that the nanofiber strengthening is related to the ability of skin layer to suppress crack nucleation at the core-skin interface. The computational predictions suggest that the design of new approaches to carbon fiber manufacturing and processing leading to the generation of a high-quality skin layer while avoiding the introduction of structural defects at the core-skin interface may yield a significant enhancement of the mechanical properties of carbon fibers. GRAPHICS .

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