Ab Initio Simulation of Amorphous Graphite

Thapa, Rajendra; Ugwumadu, Chinonso; Nepal, Kishor; Trembly, J.; Drabold, David  A.

doi:10.1103/physrevlett.128.236402

Title: Ab Initio Simulation of Amorphous Graphite

Journal Article · 10 June 2022 · Physical Review Letters

DOI: https://doi.org/10.1103/physrevlett.128.236402 · OSTI ID:1980292

^[1];

^[2];

^[2]; Trembly, J. ^[2];

^[2]

Ohio Univ., Athens, OH (United States); OSTI
Ohio Univ., Athens, OH (United States)

An amorphous graphite material has been predicted from molecular dynamics simulation using ab initio methods. Carbon materials reveal a strong proclivity to convert into a sp² network and then layer at temperatures near 3000 K within a density range of ca. 2.2–2.8 g/cm³. Each layer of amorphous graphite is a monolayer of amorphous graphene including pentagons and heptagons in addition to hexagons, and the planes are separated by about 3.1 Å. The layering transition has been studied using various structural and dynamical analyses. The transition is unique as one of partial ordering (long range order of planes and galleries, but topological disorder in the planes). The planes are quite flat, even though monolayer amorphous graphene puckers near pentagonal sites. Interplane cohesion is due partly to non-Van der Waals interactions. The structural disorder has been studied closely, especially the consequences of disorder to electronic transport. Finally, it is expected that the transition elucidated here may be salient to other layered materials.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Ohio Univ., Athens, OH (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE); National Science Foundation (NSF)

Grant/Contract Number:: FE0031981

OSTI ID:: 1980292

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 23 Vol. 128; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (38)

Amorphous Carbon under 80 kV Electron Irradiation: A Means to Make or Break Graphene Börrnert, Felix; Avdoshenko, Stanislav M.; Bachmatiuk, Alicja Advanced Materials, Vol. 24, Issue 41 https://doi.org/10.1002/adma.201202173	journal	August 2012
Front Cover (Phys. Status Solidi B 5/2010) Kapko, V.; Drabold, D. A.; Thorpe, M. F. physica status solidi (b), Vol. 247, Issue 5 https://doi.org/10.1002/pssb.201090007	journal	May 2010
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
Symmetry breaking and low energy conformational fluctuations in amorphous graphene Li, Y.; Drabold, D. A. physica status solidi (b), Vol. 250, Issue 5 https://doi.org/10.1002/pssb.201248481	journal	December 2012
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
Carbon Nanotube-Based Chemical Sensors Meyyappan, M. Small, Vol. 12, Issue 16 https://doi.org/10.1002/smll.201502555	journal	March 2016
Evolution of amorphous carbon across densities: An inferential study Bhattarai, Bishal; Pandey, Anup; Drabold, D. A. Carbon, Vol. 131 https://doi.org/10.1016/j.carbon.2018.01.103	journal	May 2018
Monitoring the thermally induced transition from sp3-hybridized into sp2-hybridized carbons Schüpfer, Dominique B.; Badaczewski, Felix; Peilstöcker, Jan Carbon, Vol. 172 https://doi.org/10.1016/j.carbon.2020.09.063	journal	February 2021
Gaussian Process Regression for Materials and Molecules Deringer, Volker L.; Bartók, Albert P.; Bernstein, Noam Chemical Reviews, Vol. 121, Issue 16 https://doi.org/10.1021/acs.chemrev.1c00022	journal	August 2021
AMERICAN CHEMICAL INDUSTRIES - Acheson Oildag Company Acheson, E. G. Industrial & Engineering Chemistry, Vol. 23, Issue 6 https://doi.org/10.1021/ie50258a032	journal	June 1931
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
Transformations of Carbon Adsorbates on Graphene Substrates under Extreme Heat Westenfelder, Benedikt; Meyer, Jannik C.; Biskupek, Johannes Nano Letters, Vol. 11, Issue 12 https://doi.org/10.1021/nl203224z	journal	December 2011
Carbon-Based Nanomaterials: Multifunctional Materials for Biomedical Engineering Cha, Chaenyung; Shin, Su Ryon; Annabi, Nasim ACS Nano, Vol. 7, Issue 4 https://doi.org/10.1021/nn401196a	journal	April 2013
Microscopic origin of the fast crystallization ability of Ge–Sb–Te phase-change memory materials Hegedüs, J.; Elliott, S. R. Nature Materials, Vol. 7, Issue 5 https://doi.org/10.1038/nmat2157	journal	March 2008
Synthesis and properties of free-standing monolayer amorphous carbon Toh, Chee-Tat; Zhang, Hongji; Lin, Junhao Nature, Vol. 577, Issue 7789 https://doi.org/10.1038/s41586-019-1871-2	journal	January 2020
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
Understanding the catalyst-free transformation of amorphous carbon into graphene by current-induced annealing Barreiro, Amelia; Börrnert, Felix; Avdoshenko, Stanislav M. Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep01115	journal	January 2013
Full graphitization of amorphous carbon by microwave heating Kim, Teawon; Lee, Jaegeun; Lee, Kun-Hong RSC Advances, Vol. 6, Issue 29 https://doi.org/10.1039/C6RA01989G	journal	January 2016
Carbon nanotube-based stimuli-responsive nanocarriers for drug delivery Bafkary, R.; Khoee, S. RSC Advances, Vol. 6, Issue 86 https://doi.org/10.1039/C6RA12463A	journal	January 2016
The success story of graphite as a lithium-ion anode material – fundamentals, remaining challenges, and recent developments including silicon (oxide) composites Asenbauer, Jakob; Eisenmann, Tobias; Kuenzel, Matthias Sustainable Energy & Fuels, Vol. 4, Issue 11 https://doi.org/10.1039/D0SE00175A	journal	January 2020
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
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
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
New empirical approach for the structure and energy of covalent systems Tersoff, J. Physical Review B, Vol. 37, Issue 12 https://doi.org/10.1103/PhysRevB.37.6991	journal	April 1988
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
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Thomas-Fermi Calculation of the Interlayer Force in Graphite Santos, Emilio; Villagrá, Antonio Physical Review B, Vol. 6, Issue 8 https://doi.org/10.1103/PhysRevB.6.3134	journal	October 1972
Insulating behavior of an amorphous graphene membrane Van Tuan, Dinh; Kumar, Avishek; Roche, Stephan Physical Review B, Vol. 86, Issue 12 https://doi.org/10.1103/PhysRevB.86.121408	journal	September 2012
Crystallization processes in the phase change material Ge 2 Sb 2 Te 5 : Unbiased density functional/molecular dynamics simulations Kalikka, J.; Akola, J.; Jones, R. O. Physical Review B, Vol. 94, Issue 13 https://doi.org/10.1103/PhysRevB.94.134105	journal	October 2016
Machine learning based interatomic potential for amorphous carbon Deringer, Volker L.; Csányi, Gábor Physical Review B, Vol. 95, Issue 9 https://doi.org/10.1103/PhysRevB.95.094203	journal	March 2017
Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon Tersoff, J. Physical Review Letters, Vol. 61, Issue 25 https://doi.org/10.1103/PhysRevLett.61.2879	journal	December 1988
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Graphenes Bonding Forces in Graphite Rozpłoch, F.; Patyk, J.; Stankowski, J. Acta Physica Polonica A, Vol. 112, Issue 3 https://doi.org/10.12693/APhysPolA.112.557	journal	September 2007
Electrical Conductance of Graphene with Point Defects Liu, Nanshu; Zhou, Si Acta Physico-Chimica Sinica, Vol. 35, Issue 10 https://doi.org/10.3866/PKU.WHXB201810040	journal	January 2019

Similar Records

Universal Optical Conductance of Graphite

Journal Article · 2008 · Physical Review Letters · OSTI ID:21123770

Kuzmenko, A B; Heumen, E van; Carbone, F; +1 more

Assisted self-healing in ripped graphene

Journal Article · 2010 · Physical Review. B, Condensed Matter and Materials Physics · OSTI ID:21502889

Blaeckberg, L; Sjoestrand, H; Klintenberg, M; +1 more

Synthesis of carbon spheres/tubes using a mixed-valent oxide-catalytic carbonization process

Conference · 1997 · OSTI ID:571932

Kang, Z C; Wang, Z L

Related Subjects

42 ENGINEERING
Density functional theory
Electrical conductivity
Electronic structure
Physics

Title: Ab Initio Simulation of Amorphous Graphite

Citation Formats

References (38)

Similar Records

Related Subjects