Interpretation of wide-angle x-ray diffraction patterns from mesophase pitch-based carbon fibers – a simulation and experimental study

Cole A. Love-Baker; Alexander Scherschel; Andre Sushchenko; Frederic Vautard; James Klett; Xiaodong Li

doi:10.1016/j.carbon.2025.120505

Interpretation of wide-angle x-ray diffraction patterns from mesophase pitch-based carbon fibers – a simulation and experimental study

Cole A. Love-Baker
, Alexander Scherschel
, Andre Sushchenko
, Frederic Vautard
, James Klett
, Xiaodong Li

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

Carbon fiber is a critical material in a wide range of industries, where it is highly valued for its high specific strength/stiffness, excellent wear resistance, efficient electrical and thermal transport properties, chemical resistance, and low coefficient of thermal expansion. The properties of a specific carbon fiber are closely tied to its structural characteristics at all length scales. In this work, we applied wide-angle x-ray diffraction to a set of heat-treated mesophase pitch-based carbon fibers, with the goal of elucidating the crystalline structures as a function of fiber orientation. To assist with analysis and interpretation of the experimental data, we employed diffraction pattern simulations using the scalar and vector forms of the Debye scattering equation to determine the influence of basal plane orientation, crystalline ordering (turbostratic-graphitic), and basal plane asymmetry on the diffraction patterns. The results presented here suggest that growth of the transverse crystallites in mesophase pitch-based carbon fiber is fixed until graphitization temperatures are reached. The work completed here provides a framework for the analysis of carbon fiber and other oriented carbon-based materials via diffraction.

Original language	English
Article number	120505
Journal	Carbon
Volume	243
DOIs	https://doi.org/10.1016/j.carbon.2025.120505
State	Published - Aug 2025

Funding

The authors thank the University of Virginia Chemistry Department for access to the single-crystal XRD machines funded by the NSF- MRI program, grant award CHE-2018870. The authors also thank Dr. Diane Dickie for assistance with operation of the instruments and numerous helpful discussions. This study was supported in part by UT-Battelle, LLC , under contract DE-AC05-00OR22725 with the US Department of Energy ( DOE ). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ). In this work, we collected and analyzed 2D diffraction patterns of MPCF produced from 75 % mesophase, petroleum-derived pitch with various HTT in two configurations relative to the fiber axis: perpendicular diffraction and parallel diffraction. We employed scalar and vector forms of the DSE along with the platelet model of carbon materials to support our analysis and interpretation of these diffraction patterns, drawing conclusions regarding the nature of the crystallites and their orientation within these fibers. The work presented here offers novel interpretations of CF diffraction patterns and so may find applications in other oriented carbon-based materials. This approach can even be extended to other materials that exhibit fiber or thin-film symmetry.The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: Xiaodong Li reports financial support was provided by US Department of Energy. All other authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.This study was made possible through support from the U.S. Department of Energy, Hydrogen and Fuel Cell Technologies Office, Award Number DE-EE0009239. This study was supported in part by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). The authors thank the University of Virginia Chemistry Department for access to the single-crystal XRD machines funded by the NSF-MRI program, grant award CHE-2018870. The authors also thank Dr. Diane Dickie for assistance with operation of the instruments and numerous helpful discussions. This study was made possible through support from the U.S. Department of Energy , Hydrogen and Fuel Cell Technologies Office , Award Number DE-EE0009239.

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10.1016/j.carbon.2025.120505

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title = "Interpretation of wide-angle x-ray diffraction patterns from mesophase pitch-based carbon fibers – a simulation and experimental study",

abstract = "Carbon fiber is a critical material in a wide range of industries, where it is highly valued for its high specific strength/stiffness, excellent wear resistance, efficient electrical and thermal transport properties, chemical resistance, and low coefficient of thermal expansion. The properties of a specific carbon fiber are closely tied to its structural characteristics at all length scales. In this work, we applied wide-angle x-ray diffraction to a set of heat-treated mesophase pitch-based carbon fibers, with the goal of elucidating the crystalline structures as a function of fiber orientation. To assist with analysis and interpretation of the experimental data, we employed diffraction pattern simulations using the scalar and vector forms of the Debye scattering equation to determine the influence of basal plane orientation, crystalline ordering (turbostratic-graphitic), and basal plane asymmetry on the diffraction patterns. The results presented here suggest that growth of the transverse crystallites in mesophase pitch-based carbon fiber is fixed until graphitization temperatures are reached. The work completed here provides a framework for the analysis of carbon fiber and other oriented carbon-based materials via diffraction.",

author = "Love-Baker, \{Cole A.\} and Alexander Scherschel and Andre Sushchenko and Frederic Vautard and James Klett and Xiaodong Li",

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year = "2025",

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doi = "10.1016/j.carbon.2025.120505",

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T1 - Interpretation of wide-angle x-ray diffraction patterns from mesophase pitch-based carbon fibers – a simulation and experimental study

AU - Love-Baker, Cole A.

AU - Scherschel, Alexander

AU - Sushchenko, Andre

AU - Vautard, Frederic

AU - Klett, James

AU - Li, Xiaodong

PY - 2025/8

Y1 - 2025/8

N2 - Carbon fiber is a critical material in a wide range of industries, where it is highly valued for its high specific strength/stiffness, excellent wear resistance, efficient electrical and thermal transport properties, chemical resistance, and low coefficient of thermal expansion. The properties of a specific carbon fiber are closely tied to its structural characteristics at all length scales. In this work, we applied wide-angle x-ray diffraction to a set of heat-treated mesophase pitch-based carbon fibers, with the goal of elucidating the crystalline structures as a function of fiber orientation. To assist with analysis and interpretation of the experimental data, we employed diffraction pattern simulations using the scalar and vector forms of the Debye scattering equation to determine the influence of basal plane orientation, crystalline ordering (turbostratic-graphitic), and basal plane asymmetry on the diffraction patterns. The results presented here suggest that growth of the transverse crystallites in mesophase pitch-based carbon fiber is fixed until graphitization temperatures are reached. The work completed here provides a framework for the analysis of carbon fiber and other oriented carbon-based materials via diffraction.

AB - Carbon fiber is a critical material in a wide range of industries, where it is highly valued for its high specific strength/stiffness, excellent wear resistance, efficient electrical and thermal transport properties, chemical resistance, and low coefficient of thermal expansion. The properties of a specific carbon fiber are closely tied to its structural characteristics at all length scales. In this work, we applied wide-angle x-ray diffraction to a set of heat-treated mesophase pitch-based carbon fibers, with the goal of elucidating the crystalline structures as a function of fiber orientation. To assist with analysis and interpretation of the experimental data, we employed diffraction pattern simulations using the scalar and vector forms of the Debye scattering equation to determine the influence of basal plane orientation, crystalline ordering (turbostratic-graphitic), and basal plane asymmetry on the diffraction patterns. The results presented here suggest that growth of the transverse crystallites in mesophase pitch-based carbon fiber is fixed until graphitization temperatures are reached. The work completed here provides a framework for the analysis of carbon fiber and other oriented carbon-based materials via diffraction.

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DO - 10.1016/j.carbon.2025.120505

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VL - 243

JO - Carbon

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ER -

Interpretation of wide-angle x-ray diffraction patterns from mesophase pitch-based carbon fibers – a simulation and experimental study

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