Unveiling Carbon Ring Structure Formation Mechanisms in Polyacrylonitrile-Derived Carbon Fibers

Jiadeng Zhu, Zan Gao, Malgorzata Kowalik, Kaushik Joshi, Chowdhury M. Ashraf, Mikhail I. Arefev, Yosyp Schwab, Clifton Bumgardner, Kenneth Brown, Diana Elizabeth Burden, Liwen Zhang, James W. Klett, Leonid V. Zhigilei, Adri C.T. Van Duin, Xiaodong Li

Research output: Contribution to journalArticlepeer-review

33 Scopus citations


As the demand for electric vehicles (EVs) and autonomous vehicles (AVs) rapidly grows, lower-cost, lighter, and stronger carbon fibers (CFs) are urgently needed to respond to consumers' call for greater EV traveling range and stronger safety structures for AVs. Converting polymeric precursors to CFs requires a complex set of thermochemical processes; a systematic understanding of each parameter in fiber conversion is still, to a large extent, lacking. Here, we demonstrate the effect of carbonization temperature on carbon ring structure formation by combining atomistic/microscale simulations and experimental validation. Experimental testing, as predicted by simulations, exhibited that the strength and ductility of PAN CFs decreased, whereas the Young's modulus increased with increasing carbonization temperature. Our simulations unveiled that high carbonization temperature accelerated the kinetics of graphitic phase nucleation and growth, leading to the decrease in strength and ductility but increase in modulus. The methodology presented herein using combined atomistic/microscale simulations and experimental validation lays a firm foundation for further innovation in CF manufacturing and low-cost alternative precursor development.

Original languageEnglish (US)
Pages (from-to)42288-42297
Number of pages10
JournalACS Applied Materials and Interfaces
Issue number45
StatePublished - Nov 13 2019

All Science Journal Classification (ASJC) codes

  • General Materials Science


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