Strain-Induced Shifts in Defective Graphite Phonon Modes Predicted by Density Functional Theory

Isbill, Sara B.; Shields, Ashley E.; Brubaker, Zach E.; Miskowiec, Andrew J.; Niedziela, Jennifer L.

doi:10.1021/acs.jpcc.4c03191

Title: Strain-Induced Shifts in Defective Graphite Phonon Modes Predicted by Density Functional Theory

Journal Article · 23 September 2024 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.4c03191 · OSTI ID:2462882

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Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Carbon fiber composites have gained attention as a structural material because of their high strength-to-weight ratio, and understanding the effect of defects on reactivity and mechanical properties is important for the longevity and safety of the composite. Although it is known that strain causes the underlying graphitic vibrational modes to redshift, it is not clear how strain may alter reactivity and defect-induced vibrational changes. To investigate the strain-induced phonon changes of defective carbon fiber composites, density functional theory calculations of graphite are used, including intercalated hydrogen and fluorine defects. By comparing changes in the bond lengths, formation energies, and phonon density of states for uniaxially and biaxially strained graphite, strain was found to generally make defect formation more favorable and the specific behavior changes are dependent on the strain direction and defect identity. Specifically, intercalated fluorine phonons are more sensitive to strain than hydrogen intercalation phonons, and strain applied along the zigzag direction alters the calculated properties more than strain along the armchair direction. Finally, these results highlight the importance of understanding the microstructural effect of deviations from the ideal material because small changes in strain or defect type can significantly alter the behavior of the carbon fiber composite core.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2462882

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 39 Vol. 128; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (78)

Effect of fiber microstructure studied by Raman spectroscopy upon the mechanical properties of carbon fibers Qian, Xin; Wang, Xuefei; Zhong, Junjun Journal of Raman Spectroscopy, Vol. 50, Issue 5 https://doi.org/10.1002/jrs.5569	journal	February 2019
Strain dependence of the Raman frequencies for different types of carbon fibres Robinson, I. M.; Zakikhani, M.; Day, R. J. Journal of Materials Science Letters, Vol. 6, Issue 10 https://doi.org/10.1007/BF01729187	journal	October 1987
Strain dependences of the first- and second-order Raman spectra of carbon fibres Galiotis, C.; Batchelder, D. N. Journal of Materials Science Letters, Vol. 7, Issue 5 https://doi.org/10.1007/BF01730722	journal	May 1988
Quantitative analysis of Raman spectral parameters for carbon fibers: practical considerations and connection to mechanical properties Brubaker, Z. E.; Langford, J. J.; Kapsimalis, R. J. Journal of Materials Science, Vol. 56, Issue 27 https://doi.org/10.1007/s10853-021-06225-1	journal	June 2021
Raman microprobe studies on carbon materials Cuesta, A.; Dhamelincourt, P.; Laureyns, J. Carbon, Vol. 32, Issue 8 https://doi.org/10.1016/0008-6223(94)90148-1	journal	January 1994
Study of carbon-fibre strain in model composites by raman spectroscopy Leveque, D. Composites Science and Technology, Vol. 56, Issue 7 https://doi.org/10.1016/0266-3538(96)00016-4	journal	January 1996
Thermal stability of fluorine-intercalated carbon fibres Gupta, V.; Mathur, R. B.; Bahl, O. P. Synthetic Metals, Vol. 73, Issue 1 https://doi.org/10.1016/0379-6779(95)03299-1	journal	July 1995
Damage accumulation during the failure of uniaxial carbon fibre composites Pickering, K. L.; Bader, M. G.; Kimber, A. C. Composites Part A: Applied Science and Manufacturing, Vol. 29, Issue 4 https://doi.org/10.1016/S1359-835X(97)00093-6	journal	January 1998
Quantum study of hydrogen–oxygen–graphite interactions Jelea, A.; Marinelli, F.; Ferro, Y. Carbon, Vol. 42, Issue 15 https://doi.org/10.1016/j.carbon.2004.08.001	journal	January 2004
A reconsideration of the relationship between the crystallite size La of carbons determined by X-ray diffraction and Raman spectroscopy Zickler, Gerald A.; Smarsly, Bernd; Gierlinger, Notburga Carbon, Vol. 44, Issue 15 https://doi.org/10.1016/j.carbon.2006.06.029	journal	December 2006
Resonant Raman spectra of graphene with point defects Popov, Valentin N.; Henrard, Luc; Lambin, Philippe Carbon, Vol. 47, Issue 10 https://doi.org/10.1016/j.carbon.2009.04.043	journal	August 2009
Thermal conductivity and tensile response of defective graphene: A molecular dynamics study Mortazavi, Bohayra; Ahzi, Saïd Carbon, Vol. 63 https://doi.org/10.1016/j.carbon.2013.07.017	journal	November 2013
Orientation dependence of the fracture behavior of graphene Jhon, Young I.; Jhon, Young Min; Yeom, Geun Y. Carbon, Vol. 66 https://doi.org/10.1016/j.carbon.2013.09.051	journal	January 2014
Structure and stability of hydrogenated carbon atom vacancies in graphene Casartelli, Marina; Casolo, Simone; Tantardini, Gian Franco Carbon, Vol. 77 https://doi.org/10.1016/j.carbon.2014.05.018	journal	October 2014
Spectroscopic evaluation of out-of-plane surface vibration bands from surface functionalization of graphite oxide by fluorination Acik, Muge; Yagneswaran, Sriram; Peng, Weina Carbon, Vol. 77 https://doi.org/10.1016/j.carbon.2014.05.062	journal	October 2014
A Raman study to obtain crystallite size of carbon materials: A better alternative to the Tuinstra–Koenig law Mallet-Ladeira, Philippe; Puech, Pascal; Toulouse, Constance Carbon, Vol. 80 https://doi.org/10.1016/j.carbon.2014.09.006	journal	December 2014
Experimentally derived axial stress–strain relations for two-dimensional materials such as monolayer graphene Androulidakis, Ch.; Tsoukleri, G.; Koutroumanis, N. Carbon, Vol. 81 https://doi.org/10.1016/j.carbon.2014.09.064	journal	January 2015
A multi wavelength Raman scattering study of defective graphitic carbon materials: The first order Raman spectra revisited Couzi, Michel; Bruneel, Jean-Luc; Talaga, David Carbon, Vol. 107 https://doi.org/10.1016/j.carbon.2016.06.017	journal	October 2016
Investigating nanostructures in carbon fibres using Raman spectroscopy Okuda, Haruki; Young, Robert J.; Wolverson, Daniel Carbon, Vol. 130 https://doi.org/10.1016/j.carbon.2017.12.108	journal	April 2018
Pseudopotentials for high-throughput DFT calculations Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M. Computational Materials Science, Vol. 81 https://doi.org/10.1016/j.commatsci.2013.08.053	journal	January 2014
Computational investigation of hydrogen-induced phonon changes in carbon fiber Isbill, Sara B.; Brubaker, Zach E.; Shields, Ashley E. Computational Materials Science, Vol. 216 https://doi.org/10.1016/j.commatsci.2022.111884	journal	January 2023
Processing, structure, and properties of carbon fibers Newcomb, Bradley A. Composites Part A: Applied Science and Manufacturing, Vol. 91 https://doi.org/10.1016/j.compositesa.2016.10.018	journal	December 2016
How is the stacking interaction of bilayer graphene affected by the presence of defects? Denis, Pablo A.; Faccio, Ricardo; Iribarne, Federico Computational and Theoretical Chemistry, Vol. 995 https://doi.org/10.1016/j.comptc.2012.06.014	journal	September 2012
A review about the fluorination and oxyfluorination of carbon fibres Agopian, Jean-Charles; Téraube, Olivier; Charlet, Karine Journal of Fluorine Chemistry, Vol. 251 https://doi.org/10.1016/j.jfluchem.2021.109887	journal	November 2021
Tensile behavior of carbon fiber bundles at different strain rates Zhou, Yuanxin; Wang, Yang; Xia, Yuanming Materials Letters, Vol. 64, Issue 3 https://doi.org/10.1016/j.matlet.2009.10.045	journal	February 2010
Molecular dynamics study of the material property changes induced by accumulated point defects in graphite Li, R.; Liu, B.; Gao, F. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 455 https://doi.org/10.1016/j.nimb.2019.05.076	journal	September 2019
Raman spectroscopy of graphene and graphite: Disorder, electron–phonon coupling, doping and nonadiabatic effects Ferrari, Andrea C. Solid State Communications, Vol. 143, Issue 1-2, p. 47-57 https://doi.org/10.1016/j.ssc.2007.03.052	journal	July 2007
Strain-engineering of graphene's electronic structure beyond continuum elasticity Barraza-Lopez, Salvador; Pacheco Sanjuan, Alejandro A.; Wang, Zhengfei Solid State Communications, Vol. 166 https://doi.org/10.1016/j.ssc.2013.05.002	journal	July 2013
Influence of Stone–Wales defects orientations on stability of graphene nanoribbons under a uniaxial compression strain Ebrahimi, Sadollah Solid State Communications, Vol. 220 https://doi.org/10.1016/j.ssc.2015.06.020	journal	October 2015
Simulation of Inelastic Neutron Scattering Spectra Using OCLIMAX Cheng, Y. Q.; Daemen, L. L.; Kolesnikov, A. I. Journal of Chemical Theory and Computation, Vol. 15, Issue 3 https://doi.org/10.1021/acs.jctc.8b01250	journal	January 2019
Large-Scale Phonon Calculations Using the Real-Space Multigrid Method Zhang, Jiayong; Cheng, Yongqiang; Lu, Wenchang Journal of Chemical Theory and Computation, Vol. 15, Issue 12 https://doi.org/10.1021/acs.jctc.9b00802	journal	October 2019
Probing Strain and Doping along a Graphene Wrinkle Using Tip-Enhanced Raman Spectroscopy Balois-Oguchi, Maria Vanessa; Hayazawa, Norihiko; Yasuda, Satoshi The Journal of Physical Chemistry C, Vol. 127, Issue 12 https://doi.org/10.1021/acs.jpcc.2c08529	journal	March 2023
Stretchable Graphene: A Close Look at Fundamental Parameters through Biaxial Straining Ding, Fei; Ji, Hengxing; Chen, Yonghai Nano Letters, Vol. 10, Issue 9 https://doi.org/10.1021/nl101533x	journal	September 2010
Probing Strain-Induced Electronic Structure Change in Graphene by Raman Spectroscopy Huang, Mingyuan; Yan, Hugen; Heinz, Tony F. Nano Letters, Vol. 10, Issue 10 https://doi.org/10.1021/nl102123c	journal	October 2010
Acoustic Phonon Lifetimes and Thermal Transport in Free-Standing and Strained Graphene Bonini, Nicola; Garg, Jivtesh; Marzari, Nicola Nano Letters, Vol. 12, Issue 6, p. 2673-2678 https://doi.org/10.1021/nl202694m	journal	May 2012
Structural Defects in Graphene Banhart, Florian; Kotakoski, Jani; Krasheninnikov, Arkady V. ACS Nano, Vol. 5, Issue 1 https://doi.org/10.1021/nn102598m	journal	November 2010
Development of a universal stress sensor for graphene and carbon fibres Frank, Otakar; Tsoukleri, Georgia; Riaz, Ibtsam Nature Communications, Vol. 2, Issue 1 https://doi.org/10.1038/ncomms1247	journal	March 2011
Raman spectroscopy as a versatile tool for studying the properties of graphene Ferrari, Andrea C.; Basko, Denis M. Nature Nanotechnology, Vol. 8, Issue 4 https://doi.org/10.1038/nnano.2013.46	journal	April 2013
Studying disorder in graphite-based systems by Raman spectroscopy Pimenta, M. A.; Dresselhaus, G.; Dresselhaus, M. S. Phys. Chem. Chem. Phys., Vol. 9, Issue 11 https://doi.org/10.1039/B613962K	journal	January 2007
Vacancy diffusion and coalescence in graphene directed by defect strain fields Trevethan, Thomas; Latham, Christopher D.; Heggie, Malcolm I. Nanoscale, Vol. 6, Issue 5 https://doi.org/10.1039/C3NR06222H	journal	January 2014
Hydrogen motions in defective graphene: the role of surface defects Cavallari, Chiara; Pontiroli, Daniele; Jiménez-Ruiz, Mónica Physical Chemistry Chemical Physics, Vol. 18, Issue 36 https://doi.org/10.1039/C6CP04727K	journal	January 2016
Point defects in turbostratic stacked bilayer graphene Gong, Chuncheng; Lee, Sungwoo; Hong, Suklyun Nanoscale, Vol. 9, Issue 36 https://doi.org/10.1039/C7NR03879H	journal	January 2017
Computational investigations of Dienes defect- and vacancy-induced changes in the electronic and vibrational properties of carbon fiber structural units Isbill, Sara B.; Shields, Ashley E.; Kapsimalis, Roger J. Physical Chemistry Chemical Physics, Vol. 23, Issue 48 https://doi.org/10.1039/D1CP03930J	journal	January 2021
Raman Spectrum of Graphite Tuinstra, F.; Koenig, J. L. The Journal of Chemical Physics, Vol. 53, Issue 3 https://doi.org/10.1063/1.1674108	journal	August 1970
Magnetic behavior of graphene absorbed with N, O, and F atoms: A first-principles study Wu, M.; Liu, En-Zuo; Jiang, J. Z. Applied Physics Letters, Vol. 93, Issue 8 https://doi.org/10.1063/1.2973209	journal	August 2008
Manipulating absorption and diffusion of H atom on graphene by mechanical strain Yang, Ming; Nurbawono, Argo; Zhang, Chun AIP Advances, Vol. 1, Issue 3 https://doi.org/10.1063/1.3622614	journal	September 2011
Effect of strain on adsorption of hydrogen on graphene: A first-principles study Surya, V. J.; Iyakutti, K.; Mizuseki, H. AIP Conference Proceedings https://doi.org/10.1063/1.4709983	conference	January 2012
Strain effect on lattice vibration, heat capacity, and thermal conductivity of graphene Ma, F.; Zheng, H. B.; Sun, Y. J. Applied Physics Letters, Vol. 101, Issue 11 https://doi.org/10.1063/1.4752010	journal	September 2012
Magnetism in multivacancy graphene systems Faccio, Ricardo; Mombrú, Alvaro W. Journal of Physics: Condensed Matter, Vol. 24, Issue 37 https://doi.org/10.1088/0953-8984/24/37/375304	journal	August 2012
Visualizing the influence of point defects on the electronic band structure of graphene Farjam, M. Journal of Physics: Condensed Matter, Vol. 26, Issue 15 https://doi.org/10.1088/0953-8984/26/15/155502	journal	March 2014
Electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene Menezes, Marcos G.; Capaz, Rodrigo B. Journal of Physics: Condensed Matter, Vol. 27, Issue 33 https://doi.org/10.1088/0953-8984/27/33/335302	journal	August 2015
Light non-metallic atom (B, N, O and F)-doped graphene: a first-principles study Wu, M.; Cao, C.; Jiang, J. Z. Nanotechnology, Vol. 21, Issue 50 https://doi.org/10.1088/0957-4484/21/50/505202	journal	November 2010
Interlayer vacancy defects in AA-stacked bilayer graphene: density functional theory predictions Vuong, A.; Trevethan, T.; Latham, C. D. Journal of Physics: Condensed Matter, Vol. 29, Issue 15 https://doi.org/10.1088/1361-648X/aa5f93	journal	March 2017
Drastic effects of vacancies on phonon lifetime and thermal conductivity in graphene Bouzerar, G.; Thébaud, S.; Pecorario, S. Journal of Physics: Condensed Matter, Vol. 32, Issue 29 https://doi.org/10.1088/1361-648X/ab7f70	journal	April 2020
Dislocations in graphene Carpio, Ana; Bonilla, Luis L.; Juan, Fernando de New Journal of Physics, Vol. 10, Issue 5 https://doi.org/10.1088/1367-2630/10/5/053021	journal	May 2008
Electronic structure of electron-irradiated graphene and effects of hydrogen passivation Weerasinghe, Asanka; Ramasubramaniam, Ashwin; Maroudas, Dimitrios Materials Research Express, Vol. 5, Issue 11 https://doi.org/10.1088/2053-1591/aaddce	journal	September 2018
The Stone–Wales transformation: from fullerenes to graphite, from radiation damage to heat capacity Heggie, M. I.; Haffenden, G. L.; Latham, C. D. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 374, Issue 2076 https://doi.org/10.1098/rsta.2015.0317	journal	September 2016
Real-space multigrid-based approach to large-scale electronic structure calculations Briggs, E. L.; Sullivan, D. J.; Bernholc, J. Physical Review B, Vol. 54, Issue 20 https://doi.org/10.1103/PhysRevB.54.14362	journal	November 1996
Interpretation of Raman spectra of disordered and amorphous carbon Ferrari, A. C.; Robertson, J. Physical Review B, Vol. 61, Issue 20, p. 14095-14107 https://doi.org/10.1103/PhysRevB.61.14095	journal	May 2000
Structure and energetics of the vacancy in graphite El-Barbary, A. A.; Telling, R. H.; Ewels, C. P. Physical Review B, Vol. 68, Issue 14 https://doi.org/10.1103/PhysRevB.68.144107	journal	October 2003
Measuring the absolute Raman cross section of nanographites as a function of laser energy and crystallite size Cançado, L. G.; Jorio, A.; Pimenta, M. A. Physical Review B, Vol. 76, Issue 6 https://doi.org/10.1103/PhysRevB.76.064304	journal	August 2007
Implementation of ultrasoft pseudopotentials in large-scale grid-based electronic structure calculations Hodak, Miroslav; Wang, Shuchun; Lu, Wenchang Physical Review B, Vol. 76, Issue 8 https://doi.org/10.1103/PhysRevB.76.085108	journal	August 2007
Uniaxial strain in graphene by Raman spectroscopy: G peak splitting, Grüneisen parameters, and sample orientation Mohiuddin, T. M. G.; Lombardo, A.; Nair, R. R. Physical Review B, Vol. 79, Issue 20 https://doi.org/10.1103/PhysRevB.79.205433	journal	May 2009
Tight-binding approach to uniaxial strain in graphene Pereira, Vitor M.; Castro Neto, A. H.; Peres, N. M. R. Physical Review B, Vol. 80, Issue 4 https://doi.org/10.1103/PhysRevB.80.045401	journal	July 2009
Bound and free self-interstitial defects in graphite and bilayer graphene: A computational study Gulans, Andris; Krasheninnikov, Arkady V.; Puska, Martti J. Physical Review B, Vol. 84, Issue 2 https://doi.org/10.1103/PhysRevB.84.024114	journal	July 2011
Phonon-phonon interactions in transition metals Chaput, Laurent; Togo, Atsushi; Tanaka, Isao Physical Review B, Vol. 84, Issue 9 https://doi.org/10.1103/PhysRevB.84.094302	journal	September 2011
Distributions of phonon lifetimes in Brillouin zones Togo, Atsushi; Chaput, Laurent; Tanaka, Isao Physical Review B, Vol. 91, Issue 9 https://doi.org/10.1103/PhysRevB.91.094306	journal	March 2015
Mode decomposition based on crystallographic symmetry in the band-unfolding method Ikeda, Yuji; Carreras, Abel; Seko, Atsuto Physical Review B, Vol. 95, Issue 2 https://doi.org/10.1103/PhysRevB.95.024305	journal	January 2017
Imaging the dynamics of an individual hydrogen atom intercalated between two graphene sheets Wang, Wen-Xiao; Wei, Yi-Wen; Li, Si-Yu Physical Review B, Vol. 97, Issue 8 https://doi.org/10.1103/PhysRevB.97.085407	journal	February 2018
Van der Waals Density Functional for General Geometries Dion, M.; Rydberg, H.; Schröder, E. Physical Review Letters, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevLett.92.246401	journal	June 2004
Raman Spectrum of Graphene and Graphene Layers Ferrari, A. C.; Meyer, J. C.; Scardaci, V. Physical Review Letters, Vol. 97, Issue 18, Article No. 187401 https://doi.org/10.1103/PhysRevLett.97.187401	journal	October 2006
Inelastic neutron spectra of polyacrylonitrile-based carbon fibers Brubaker, Z. E.; Miskowiec, A.; Cheng, Y. Q. Physical Review Materials, Vol. 6, Issue 1 https://doi.org/10.1103/PhysRevMaterials.6.013609	journal	January 2022
Connecting mechanical properties to hydrogen defects in PAN-based carbon fibers Brubaker, Z. E.; Isbill, S. B.; Miskowiec, A. J. Physical Review Materials, Vol. 7, Issue 9 https://doi.org/10.1103/PhysRevMaterials.7.093603	journal	September 2023
Correlation between electron-irradiation defects and applied stress in graphene: A molecular dynamics study Kida, Shogo; Yamamoto, Masaya; Tada, Kazuhiro Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 33, Issue 5 https://doi.org/10.1116/1.4928414	journal	September 2015
Making Strong Fibers Chae, Han Gi; Kumar, Satish Science, Vol. 319, Issue 5865 https://doi.org/10.1126/science.1153911	journal	February 2008
Anomalous Strength Characteristics of Tilt Grain Boundaries in Graphene Grantab, R.; Shenoy, V. B.; Ruoff, R. S. Science, Vol. 330, Issue 6006, p. 946-948 https://doi.org/10.1126/science.1196893	journal	November 2010
Mobility of vacancies under deformation and their effect on the elastic properties of graphene Fedorov, A. S.; Fedorov, D. A.; Popov, Z. I. Journal of Experimental and Theoretical Physics, Vol. 112, Issue 5 https://doi.org/10.1134/S1063776111040042	journal	May 2011
Fabrication and Properties of Carbon Fibers Huang, Xiaosong Materials, Vol. 2, Issue 4 https://doi.org/10.3390/ma2042369	journal	December 2009