Electronic conductivity in metal-graphene composites: the role of disordered carbon structures, defects, and impurities

Nepal, K.; Ugwumadu, C.; Gautam, A.; Kappagantula, Keerti S.; Drabold, D. A.

doi:10.1088/2515-7639/ad261a

Title: Electronic conductivity in metal-graphene composites: the role of disordered carbon structures, defects, and impurities

Journal Article · 14 February 2024 · JPhys Materials

DOI: https://doi.org/10.1088/2515-7639/ad261a · OSTI ID:2305434

^[1];

^[2];

^[1]

Ohio University, Athens, OH (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

This paper explores the transport properties of aluminum-carbon composite material via ab initio methods. Interfacial and electronic dynamics of the aluminum-graphene interface structure were investigated using models of amorphous graphene added to an aluminum matrix. We examine the impact on electronic conduction caused by the presence of nitrogen impurities within the interfacial amorphous graphene layer. We elucidate the conduction mechanisms by using a projection of the electronic conductivity into space.

View Journal Article

Cite

Export

Save

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO); National Science Foundation (NSF); USDOE

Grant/Contract Number:: AC05-76RL01830; ACI-1548562; 2138259; 2138286; 2138296; AC06-76LO1830

OSTI ID:: 2305434

Alternate ID(s):: OSTI ID: 2284026; OSTI ID: 2335875

Report Number(s):: PNNL-SA-192067

Journal Information:: JPhys Materials, Vol. 7, Issue 2; ISSN 2515-7639

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

References (63)

Emerging properties of non-crystalline phases of graphene and boron nitride based materials Antidormi, Aleandro; Colombo, Luigi; Roche, Stephan Nano Materials Science, Vol. 4, Issue 1 https://doi.org/10.1016/j.nanoms.2021.03.003	journal	March 2022
Spatial Projection of Electronic Conductivity: The Example of Conducting Bridge Memory Materials Prasai, Kiran; Subedi, Kashi N.; Ferris, Kaelyn physica status solidi (RRL) - Rapid Research Letters, Vol. 12, Issue 9 https://doi.org/10.1002/pssr.201800238	journal	July 2018
Large‐Scale Syntheses of 2D Materials: Flash Joule Heating and Other Methods Wyss, Kevin M.; Luong, Duy Xuan; Tour, James M. Advanced Materials, Vol. 34, Issue 8 https://doi.org/10.1002/adma.202106970	journal	January 2022
Disorder-tuned conductivity in amorphous monolayer carbon Tian, Huifeng; Ma, Yinhang; Li, Zhenjiang Nature, Vol. 615, Issue 7950 https://doi.org/10.1038/s41586-022-05617-w	journal	March 2023
Preferred orientation at the Al/graphene interface: First-principles calculations and experimental observation Wang, Yufei; Li, Min; Peng, Peng Journal of Alloys and Compounds, Vol. 900 https://doi.org/10.1016/j.jallcom.2021.163304	journal	April 2022
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Recent development in graphene-reinforced aluminium matrix composite: A review Md Ali, Afifah; Omar, Mohd Zaidi; Hashim, Hanizam REVIEWS ON ADVANCED MATERIALS SCIENCE, Vol. 60, Issue 1 https://doi.org/10.1515/rams-2021-0062	journal	October 2021
Nitrogen-Doped Carbon Nanotube Arrays with High Electrocatalytic Activity for Oxygen Reduction Gong, K.; Du, F.; Xia, Z. Science, Vol. 323, Issue 5915, p. 760-764 https://doi.org/10.1126/science.1168049	journal	February 2009
The Hall effect near the metal-insulator transition Friedman, L.; Mott, N. F. Journal of Non-Crystalline Solids, Vol. 7, Issue 1 https://doi.org/10.1016/0022-3093(72)90021-X	journal	January 1972
Random phase model of amorphous semiconductors I. Transport and optical properties K. Hindley, Norman Journal of Non-Crystalline Solids, Vol. 5, Issue 1 https://doi.org/10.1016/0022-3093(70)90193-6	journal	September 1970
Amorphous graphene: a realization of Zachariasen’s glass Kumar, Avishek; Wilson, Mark; Thorpe, M. F. Journal of Physics: Condensed Matter, Vol. 24, Issue 48 https://doi.org/10.1088/0953-8984/24/48/485003	journal	October 2012
Advanced research progresses in aluminium metal matrix composites: An overview Ayar, M. S.; George, P. M.; Patel, R. R. PROCEEDINGS OF THE 14TH ASIA-PACIFIC PHYSICS CONFERENCE https://doi.org/10.1063/5.0036141	conference	January 2021
Electrical conductivity and electronic properties of liquid silicon Allen, Philip B.; Broughton, Jeremy Q. The Journal of Physical Chemistry, Vol. 91, Issue 19 https://doi.org/10.1021/j100303a015	journal	September 1987
Structural and electronic properties of nitrogen doped fourfold amorphous carbon Stumm, P.; Drabold, D. A. Solid State Communications, Vol. 93, Issue 7 https://doi.org/10.1016/0038-1098(94)00650-2	journal	February 1995
Interfacial interactions and dispersion relations in carbon–aluminium nanocomposite systems Lee, Woong; Jang, Soonmin; Kim, Min Jun Nanotechnology, Vol. 19, Issue 28 https://doi.org/10.1088/0957-4484/19/28/285701	journal	June 2008
Computer simulation of carbonization and graphitization of coal Ugwumadu, C.; Olson III, R.; Smith, N. L. Nanotechnology, Vol. 35, Issue 9 https://doi.org/10.1088/1361-6528/ad1058	journal	December 2023
Ab initio calculation of transport and optical properties of aluminum: Influence of simulation parameters Knyazev, D. V.; Levashov, P. R. Computational Materials Science, Vol. 79 https://doi.org/10.1016/j.commatsci.2013.04.066	journal	November 2013
Carbon: The nature of the liquid state Galli, Giulia; Martin, Richard M.; Car, Roberto Physical Review Letters, Vol. 63, Issue 9 https://doi.org/10.1103/PhysRevLett.63.988	journal	August 1989
Synthesis of large-scale undoped and nitrogen-doped amorphous graphene on MgO substrate by chemical vapor deposition Zhao, Jin; Zhu, Guoyin; Huang, Wen Journal of Materials Chemistry, Vol. 22, Issue 37 https://doi.org/10.1039/c2jm33209d	journal	January 2012
Simultaneously improved electrical and mechanical performance of hot-extruded bulk scale aluminum-graphene wires Nittala, Aditya; Smith, Jacob; Gwalani, Bharat Materials Science and Engineering: B, Vol. 293 https://doi.org/10.1016/j.mseb.2023.116452	journal	July 2023
Recent Developments towards Commercialization of Metal Matrix Composites Kim, Dae-Young; Choi, Hyun-Joo Materials, Vol. 13, Issue 12 https://doi.org/10.3390/ma13122828	journal	June 2020
Exploring the configurational space of amorphous graphene with machine-learned atomic energies El-Machachi, Zakariya; Wilson, Mark; Deringer, Volker L. Chemical Science, Vol. 13, Issue 46 https://doi.org/10.1039/D2SC04326B	journal	January 2022
Localized state and charge transfer in nitrogen-doped graphene Joucken, Frédéric; Tison, Yann; Lagoute, Jérôme Physical Review B, Vol. 85, Issue 16 https://doi.org/10.1103/PhysRevB.85.161408	journal	April 2012
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Defects, doping, and conduction mechanisms in nitrogen-doped tetrahedral amorphous carbon Stumm, P.; Drabold, D. A.; Fedders, P. A. Journal of Applied Physics, Vol. 81, Issue 3 https://doi.org/10.1063/1.363907	journal	February 1997
Calculation of the surface energy of fcc metals with modified embedded-atom method Jian-Min, Zhang; Fei, Ma; Ke-Wei, Xu Chinese Physics, Vol. 13, Issue 7 https://doi.org/10.1088/1009-1963/13/7/020	journal	June 2004
Physical and Mechanical Characterization of a Nanocarbon Infused Aluminum-Matrix Composite Brown, Lloyd; Joyce, Peter; Forrest, David Materials Performance and Characterization, Vol. 3, Issue 1, Article No. 20130023 https://doi.org/10.1520/MPC20130023	journal	March 2014
N-doped aluminum-graphite (Al-Gr-N) composite for enhancing in-situ production and activation of hydrogen peroxide to treat landfill leachate Liu, Yong; Chen, Yong; Deng, Jinhua Applied Catalysis B: Environmental, Vol. 297 https://doi.org/10.1016/j.apcatb.2021.120407	journal	November 2021
Electronic properties and STM images of doped bilayer graphene Guillaume, Stéphane-Olivier; Zheng, Bing; Charlier, Jean-Christophe Physical Review B, Vol. 85, Issue 3 https://doi.org/10.1103/PhysRevB.85.035444	journal	January 2012
First principles study of the optical contrast in phase change materials Caravati, S.; Bernasconi, M.; Parrinello, M. Journal of Physics: Condensed Matter, Vol. 22, Issue 31 https://doi.org/10.1088/0953-8984/22/31/315801	journal	July 2010
The Boltzmann Equation in the Theory of Electrical Conduction in Metals Greenwood, D. A. Proceedings of the Physical Society, Vol. 71, Issue 4 https://doi.org/10.1088/0370-1328/71/4/306	journal	April 1958
Hot extrusion to manufacture the metal matrix composite of carbon nanotube and aluminum with excellent electrical conductivities and mechanical properties Tokutomi, Junichiro; Uemura, Takashi; Sugiyama, Sumio CIRP Annals, Vol. 64, Issue 1 https://doi.org/10.1016/j.cirp.2015.04.083	journal	January 2015
On the delta function broadening in the Kubo–Greenwood equation Bulanchuk, Pavlo Computer Physics Communications, Vol. 261 https://doi.org/10.1016/j.cpc.2020.107714	journal	April 2021
The Influence of Interface Structure on the Electrical Conductivity of Graphene Embedded in Aluminum Matrix Cao, Mu; Luo, Yongzhi; Xie, Yiqun Advanced Materials Interfaces, Vol. 6, Issue 13 https://doi.org/10.1002/admi.201900468	journal	April 2019
Space‐Projected Conductivity and Spectral Properties of the Conduction Matrix Subedi, Kashi N.; Prasai, Kiran; Drabold, David A. physica status solidi (b), Vol. 258, Issue 9 https://doi.org/10.1002/pssb.202000438	journal	December 2020
Self-Assembly and the Properties of Micro-Mesoporous Carbon Ugwumadu, C.; Thapa, R.; Nepal, K. Journal of Chemical Theory and Computation https://doi.org/10.1021/acs.jctc.3c00394	journal	June 2023
Electronic structure of a realistic model of amorphous graphene Kapko, V.; Drabold, D. A.; Thorpe, M. F. physica status solidi (b), Vol. 247, Issue 5 https://doi.org/10.1002/pssb.200945581	journal	May 2010
Macro copper-graphene composites with enhanced electrical conductivity Kappagantula, Keerti S.; Smith, Jacob A.; Nittala, Aditya K. Journal of Alloys and Compounds, Vol. 894 https://doi.org/10.1016/j.jallcom.2021.162477	journal	February 2022
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevLett.78.1396	journal	February 1997
Formation of Amorphous Carbon Multi‐Walled Nanotubes from Random Initial Configurations Ugwumadu, Chinonso; Thapa, Rajendra; Al-Majali, Yahya physica status solidi (b), Vol. 260, Issue 3 https://doi.org/10.1002/pssb.202200527	journal	January 2023
Interfacial Strengthening of Graphene/Aluminum Composites through Point Defects: A First-Principles Study Zhang, Xin; Wang, Shaoqing Nanomaterials, Vol. 11, Issue 3 https://doi.org/10.3390/nano11030738	journal	March 2021
Random phase model of amorphous semiconductors II. Hot electrons K. Hindley, Norman Journal of Non-Crystalline Solids, Vol. 5, Issue 1 https://doi.org/10.1016/0022-3093(70)90194-8	journal	September 1970
A simple measure of electron localization in atomic and molecular systems Becke, A. D.; Edgecombe, K. E. The Journal of Chemical Physics, Vol. 92, Issue 9 https://doi.org/10.1063/1.458517	journal	May 1990
Gram-scale bottom-up flash graphene synthesis Luong, Duy X.; Bets, Ksenia V.; Algozeeb, Wala Ali Nature, Vol. 577, Issue 7792 https://doi.org/10.1038/s41586-020-1938-0	journal	January 2020
Ab Initio Simulation of Amorphous Graphite Thapa, R.; Ugwumadu, C.; Nepal, K. Physical Review Letters, Vol. 128, Issue 23 https://doi.org/10.1103/PhysRevLett.128.236402	journal	June 2022
Simulation of multi-shell fullerenes using Machine-Learning Gaussian Approximation Potential Ugwumadu, C.; Nepal, K.; Thapa, R. Carbon Trends, Vol. 10 https://doi.org/10.1016/j.cartre.2022.100239	journal	March 2023
Effect addition of graphene on electrical conductivity and tensile strength for Recycled electric power transmission wires Chyada, Fadhil A.; Jabur, Akram R.; Alwan, Hussein A. Energy Procedia, Vol. 119 https://doi.org/10.1016/j.egypro.2017.07.055	journal	July 2017
Evidence of a two-dimensional glass transition in graphene: Insights from molecular simulations Ravinder, R.; Kumar, Rajesh; Agarwal, Manish Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-41231-z	journal	March 2019
Pentagonal puckering in a sheet of amorphous graphene Li, Y.; Inam, F.; Kumar, Avishek physica status solidi (b), Vol. 248, Issue 9 https://doi.org/10.1002/pssb.201147195	journal	July 2011
I. On the electric-conducting power of the metals Matthiesssen, Augustus Proceedings of the Royal Society of London, Vol. 9, p. 95-97 https://doi.org/10.1098/rspl.1857.0015	journal	December 1859
Kubo–Greenwood electrical conductivity formulation and implementation for projector augmented wave datasets Calderín, L.; Karasiev, V. V.; Trickey, S. B. Computer Physics Communications, Vol. 221 https://doi.org/10.1016/j.cpc.2017.08.008	journal	December 2017
Synthesis challenges for graphene industry Lin, Li; Peng, Hailin; Liu, Zhongfan Nature Materials, Vol. 18, Issue 6 https://doi.org/10.1038/s41563-019-0341-4	journal	May 2019
Structure and charge transport of amorphous Cu-doped Ta2O5 : An ab initio study Thapa, Rajendra; Bhattarai, Bishal; Kozicki, M. N. Physical Review Materials, Vol. 4, Issue 6 https://doi.org/10.1103/PhysRevMaterials.4.064603	journal	June 2020
Structural origins of electronic conduction in amorphous copper-doped alumina Subedi, K. N.; Prasai, K.; Kozicki, M. N. Physical Review Materials, Vol. 3, Issue 6 https://doi.org/10.1103/PhysRevMaterials.3.065605	journal	June 2019
Influence of interfacial configuration on bonding properties and thermal conductivity of heterogeneous interface in Al/Graphite composite used for electronic packaging Yang, Qiuguo; Huang, Jihua; Chen, Shuhai Surfaces and Interfaces, Vol. 35 https://doi.org/10.1016/j.surfin.2022.102452	journal	December 2022
High-yield production of graphene by liquid-phase exfoliation of graphite Hernandez, Yenny; Nicolosi, Valeria; Lotya, Mustafa Nature Nanotechnology, Vol. 3, Issue 9, p. 563-568 https://doi.org/10.1038/nnano.2008.215	journal	August 2008
Designing Nanogadgetry for Nanoelectronic Devices with Nitrogen‐Doped Capped Carbon Nanotubes Lee, Sang Uck; Belosludov, Rodion V.; Mizuseki, Hiroshi Small, Vol. 5, Issue 15 https://doi.org/10.1002/smll.200801938	journal	July 2009
Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems Kubo, Ryogo Journal of the Physical Society of Japan, Vol. 12, Issue 6 https://doi.org/10.1143/JPSJ.12.570	journal	June 1957
Electrical conduction processes in aluminum: Defects and phonons Subedi, Kashi N.; Kappagantula, Keerti; Kraft, Frank Physical Review B, Vol. 105, Issue 10 https://doi.org/10.1103/PhysRevB.105.104114	journal	March 2022
Hall conductivity of amorphous semiconductors in the random phase model Friedman, Lionel Journal of Non-Crystalline Solids, Vol. 6, Issue 4 https://doi.org/10.1016/0022-3093(71)90024-X	journal	November 1971
Scanning Tunneling Microscopy Simulations of Nitrogen- and Boron-Doped Graphene and Single-Walled Carbon Nanotubes Zheng, Bing; Hermet, Patrick; Henrard, Luc ACS Nano, Vol. 4, Issue 7 https://doi.org/10.1021/nn1002425	journal	June 2010
Metal–Graphene–Metal Sandwich Contacts for Enhanced Interface Bonding and Work Function Control Gong, Cheng; Hinojos, David; Wang, Weichao ACS Nano, Vol. 6, Issue 6 https://doi.org/10.1021/nn301241p	journal	May 2012
Electronic transport in copper–graphene composites Subedi, Kashi N.; Nepal, Kishor; Ugwumadu, Chinonso Applied Physics Letters, Vol. 122, Issue 3 https://doi.org/10.1063/5.0137086	journal	January 2023

Similar Records

Physical origin of enhanced electrical conduction in aluminum-graphene composites

Journal Article · 2024 · Applied Physics Letters · OSTI ID:2340913

Nepal, K.; Ugwumadu, C.; Subedi, K. N.; +2 more

Site-Projected Thermal Conductivity: Application to Defects, Interfaces, and Homogeneously Disordered Materials

Journal Article · 2024 · Physica Status Solidi. Rapid Research Letters · OSTI ID:2479485

Gautam, Aashish; Lee, Yoon Gyu; Ugwumadu, Chinonso Ephraim; +3 more

Electronic transport in copper–graphene composites

Journal Article · 2023 · Applied Physics Letters · OSTI ID:1924508

Subedi, Kashi N.; Nepal, Kishor; Ugwumadu, Chinonso; +2 more

Related Subjects

36 MATERIALS SCIENCE
aluminum
graphene
enhanced conductivity
DFT calculations

Title: Electronic conductivity in metal-graphene composites: the role of disordered carbon structures, defects, and impurities

Citation Formats

References (63)

Similar Records

Related Subjects