Generation and characterization of carbon fiber microstructure in atomistic simulations

Joshi, Kaushik; Arefev, Mikhail I.; Zhigilei, Leonid V.

doi:10.1016/j.carbon.2019.06.014

Title: Generation and characterization of carbon fiber microstructure in atomistic simulations

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Abstract

A clear understanding of carbon fiber (CF) microstructure is necessary for the development of high strength CFs. Here, we present an atomistic approach for generating and characterizing realistic mi- crostructures of CFs. Large-scale reactive molecular dynamics simulations are used to generate a set of distinct CF microstructures. Comprehensive characterization of the simulated microstructures is enabled by the development of a suite of computational structural analysis tools capable of evaluation of hy- bridization states of carbon atoms, populations and orientations of individual carbon rings, degree of graphitization, and pore size distribution. The calculation of X-ray diffraction profiles provides a direct link between the structural features of simulated samples and experimental data available for CFs. The CF generation algorithm is shown to produce microstructures with experimental densities and with structural characteristics matching those of PAN-based CFs. The key structural features affecting the properties of CFs, such as the relative fractions of graphitic, turbostratic and amorphous micro- constituents, degree of alignment, pore size distributions, and chemical cross-linking can be effectively controlled in simulations, thus enabling efficient exploration of structureeproperties relationships in CFs. The capabilities of the developed approach are illustrated by performing computational analysis of the mechanical deformation and fracture of CFs undermore » axial tensile loading.« less

Authors:

Joshi, Kaushik ^[1]; Arefev, Mikhail I. ^[2]; Zhigilei, Leonid V. ^[1]

Univ. of Virginia, Charlottesville, VA (United States)
Univ. of Virginia, Charlottesville, VA (United States); ITMO Univ., St. Petersburg (Russian Federation)

Publication Date:: Tue Jun 04 00:00:00 EDT 2019

Research Org.:: Univ. of Virginia, Charlottesville, VA (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); USDOE

OSTI Identifier:: 1542860

Alternate Identifier(s):: OSTI ID: 1563030

Grant/Contract Number:: EE0008195

Resource Type:: Accepted Manuscript

Journal Name:: Carbon

Additional Journal Information:: Journal Volume: 152; Journal Issue: C; Journal ID: ISSN 0008-6223

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

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                    Joshi, Kaushik, Arefev, Mikhail I., and Zhigilei, Leonid V. Generation and characterization of carbon fiber microstructure in atomistic simulations.  United States: N. p., 2019. 
Web.  doi:10.1016/j.carbon.2019.06.014.

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                    Joshi, Kaushik, Arefev, Mikhail I., & Zhigilei, Leonid V. Generation and characterization of carbon fiber microstructure in atomistic simulations.  United States.  https://doi.org/10.1016/j.carbon.2019.06.014

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                    Joshi, Kaushik, Arefev, Mikhail I., and Zhigilei, Leonid V. Tue .  
"Generation and characterization of carbon fiber microstructure in atomistic simulations".  United States.  https://doi.org/10.1016/j.carbon.2019.06.014.  https://www.osti.gov/servlets/purl/1542860.

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@article{osti_1542860,

  title        = {Generation and characterization of carbon fiber microstructure in atomistic simulations},

  author       = {Joshi, Kaushik and Arefev, Mikhail I. and Zhigilei, Leonid V.},

  abstractNote = {A clear understanding of carbon fiber (CF) microstructure is necessary for the development of high strength CFs. Here, we present an atomistic approach for generating and characterizing realistic mi- crostructures of CFs. Large-scale reactive molecular dynamics simulations are used to generate a set of distinct CF microstructures. Comprehensive characterization of the simulated microstructures is enabled by the development of a suite of computational structural analysis tools capable of evaluation of hy- bridization states of carbon atoms, populations and orientations of individual carbon rings, degree of graphitization, and pore size distribution. The calculation of X-ray diffraction profiles provides a direct link between the structural features of simulated samples and experimental data available for CFs. The CF generation algorithm is shown to produce microstructures with experimental densities and with structural characteristics matching those of PAN-based CFs. The key structural features affecting the properties of CFs, such as the relative fractions of graphitic, turbostratic and amorphous micro- constituents, degree of alignment, pore size distributions, and chemical cross-linking can be effectively controlled in simulations, thus enabling efficient exploration of structureeproperties relationships in CFs. The capabilities of the developed approach are illustrated by performing computational analysis of the mechanical deformation and fracture of CFs under axial tensile loading.},

  doi          = {10.1016/j.carbon.2019.06.014},

  journal      = {Carbon},

  number       = C,

  volume       = 152,

  place        = {United States},

  year         = {Tue Jun 04 00:00:00 EDT 2019},

  month        = {Tue Jun 04 00:00:00 EDT 2019}

}

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