The structure and sliding friction of diamond-like carbon surfaces from molecular dynamics simulations

Qing Zhang, Adri Van Duin, Tahir Cagin, William A. Goddard, J. M. Martin, M. I. De Barros-Bouchet, T. Le Mogne, Takumaru Sagawa, Sachiko Okuda

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

Using the reactive force field in molecular dynamics (MD) simulations, the three-dimensional structure of amorphous carbon at densities ranging from 2.4-3.4 g/cm3 has been predicted. The structures for these solid amorphous systems were generated by melting a cell with 512 carbon atoms, followed by rapid quenching from the liquid phase. At the density of 3.24g/cm3, we find that 70% of the atoms have sp3 character, in good agreement with our experiment. Simulation results show that all of the sp3 atoms connect to form a percolating tetrahedral network, to which are attached isolated sp2 atoms or short chains of sp2 atoms. Hydrogen-free DLC surfaces were constructed by determining the lowest energy surface for cutting the bulk amorphous carbon cell. It is found that the surface C atoms react readily with glycerol to form a carbon surface containing OH-terminated groups, which is enhanced by sliding. Using MD simulations, we examined the friction properties for various DLC surfaces: bare, H-terminated, OH-terminated, and the passivated surfaces after reaction with glycerol and H2O2. Simulation shows that the bare DLC surface has friction coefficient of about 0.8, whereas the DLC surface passivated with OH/H by reacting with H2O2 leads to friction coefficients down to 0.01. These results suggest that the origin of the superlubricity observed in the DLC system arises from the passivation of carbon surface by OH groups, which is consistent with experiment. The relationship between the friction and interfacial adhesion has also been investigated. The MD simulations suggest that friction is determined by variations in the adhesion during sliding, rather than the absolute value of the adhesion between interfaces. Larger variations (energy barriers) induce larger deformations of the sliding objects, leading to higher friction.

Original languageEnglish (US)
Title of host publicationProceedings of STLE/ASME International Joint Tribology Conference, IJTC 2006
Volume2006
StatePublished - Nov 30 2006
EventSTLE/ASME International Joint Tribology Conference, IJTC 2006 - San Antonio, TX, United States
Duration: Oct 23 2006Oct 25 2006

Other

OtherSTLE/ASME International Joint Tribology Conference, IJTC 2006
CountryUnited States
CitySan Antonio, TX
Period10/23/0610/25/06

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Molecular dynamics
Diamonds
Friction
Carbon
Computer simulation
Atoms
Adhesion
Amorphous carbon
Glycerol
Rapid quenching
Energy barriers
Interfacial energy
Passivation
Melting
Experiments
Hydrogen
Liquids

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Cite this

Zhang, Q., Van Duin, A., Cagin, T., Goddard, W. A., Martin, J. M., De Barros-Bouchet, M. I., ... Okuda, S. (2006). The structure and sliding friction of diamond-like carbon surfaces from molecular dynamics simulations. In Proceedings of STLE/ASME International Joint Tribology Conference, IJTC 2006 (Vol. 2006)
Zhang, Qing ; Van Duin, Adri ; Cagin, Tahir ; Goddard, William A. ; Martin, J. M. ; De Barros-Bouchet, M. I. ; Le Mogne, T. ; Sagawa, Takumaru ; Okuda, Sachiko. / The structure and sliding friction of diamond-like carbon surfaces from molecular dynamics simulations. Proceedings of STLE/ASME International Joint Tribology Conference, IJTC 2006. Vol. 2006 2006.
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title = "The structure and sliding friction of diamond-like carbon surfaces from molecular dynamics simulations",
abstract = "Using the reactive force field in molecular dynamics (MD) simulations, the three-dimensional structure of amorphous carbon at densities ranging from 2.4-3.4 g/cm3 has been predicted. The structures for these solid amorphous systems were generated by melting a cell with 512 carbon atoms, followed by rapid quenching from the liquid phase. At the density of 3.24g/cm3, we find that 70{\%} of the atoms have sp3 character, in good agreement with our experiment. Simulation results show that all of the sp3 atoms connect to form a percolating tetrahedral network, to which are attached isolated sp2 atoms or short chains of sp2 atoms. Hydrogen-free DLC surfaces were constructed by determining the lowest energy surface for cutting the bulk amorphous carbon cell. It is found that the surface C atoms react readily with glycerol to form a carbon surface containing OH-terminated groups, which is enhanced by sliding. Using MD simulations, we examined the friction properties for various DLC surfaces: bare, H-terminated, OH-terminated, and the passivated surfaces after reaction with glycerol and H2O2. Simulation shows that the bare DLC surface has friction coefficient of about 0.8, whereas the DLC surface passivated with OH/H by reacting with H2O2 leads to friction coefficients down to 0.01. These results suggest that the origin of the superlubricity observed in the DLC system arises from the passivation of carbon surface by OH groups, which is consistent with experiment. The relationship between the friction and interfacial adhesion has also been investigated. The MD simulations suggest that friction is determined by variations in the adhesion during sliding, rather than the absolute value of the adhesion between interfaces. Larger variations (energy barriers) induce larger deformations of the sliding objects, leading to higher friction.",
author = "Qing Zhang and {Van Duin}, Adri and Tahir Cagin and Goddard, {William A.} and Martin, {J. M.} and {De Barros-Bouchet}, {M. I.} and {Le Mogne}, T. and Takumaru Sagawa and Sachiko Okuda",
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Zhang, Q, Van Duin, A, Cagin, T, Goddard, WA, Martin, JM, De Barros-Bouchet, MI, Le Mogne, T, Sagawa, T & Okuda, S 2006, The structure and sliding friction of diamond-like carbon surfaces from molecular dynamics simulations. in Proceedings of STLE/ASME International Joint Tribology Conference, IJTC 2006. vol. 2006, STLE/ASME International Joint Tribology Conference, IJTC 2006, San Antonio, TX, United States, 10/23/06.

The structure and sliding friction of diamond-like carbon surfaces from molecular dynamics simulations. / Zhang, Qing; Van Duin, Adri; Cagin, Tahir; Goddard, William A.; Martin, J. M.; De Barros-Bouchet, M. I.; Le Mogne, T.; Sagawa, Takumaru; Okuda, Sachiko.

Proceedings of STLE/ASME International Joint Tribology Conference, IJTC 2006. Vol. 2006 2006.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

TY - GEN

T1 - The structure and sliding friction of diamond-like carbon surfaces from molecular dynamics simulations

AU - Zhang, Qing

AU - Van Duin, Adri

AU - Cagin, Tahir

AU - Goddard, William A.

AU - Martin, J. M.

AU - De Barros-Bouchet, M. I.

AU - Le Mogne, T.

AU - Sagawa, Takumaru

AU - Okuda, Sachiko

PY - 2006/11/30

Y1 - 2006/11/30

N2 - Using the reactive force field in molecular dynamics (MD) simulations, the three-dimensional structure of amorphous carbon at densities ranging from 2.4-3.4 g/cm3 has been predicted. The structures for these solid amorphous systems were generated by melting a cell with 512 carbon atoms, followed by rapid quenching from the liquid phase. At the density of 3.24g/cm3, we find that 70% of the atoms have sp3 character, in good agreement with our experiment. Simulation results show that all of the sp3 atoms connect to form a percolating tetrahedral network, to which are attached isolated sp2 atoms or short chains of sp2 atoms. Hydrogen-free DLC surfaces were constructed by determining the lowest energy surface for cutting the bulk amorphous carbon cell. It is found that the surface C atoms react readily with glycerol to form a carbon surface containing OH-terminated groups, which is enhanced by sliding. Using MD simulations, we examined the friction properties for various DLC surfaces: bare, H-terminated, OH-terminated, and the passivated surfaces after reaction with glycerol and H2O2. Simulation shows that the bare DLC surface has friction coefficient of about 0.8, whereas the DLC surface passivated with OH/H by reacting with H2O2 leads to friction coefficients down to 0.01. These results suggest that the origin of the superlubricity observed in the DLC system arises from the passivation of carbon surface by OH groups, which is consistent with experiment. The relationship between the friction and interfacial adhesion has also been investigated. The MD simulations suggest that friction is determined by variations in the adhesion during sliding, rather than the absolute value of the adhesion between interfaces. Larger variations (energy barriers) induce larger deformations of the sliding objects, leading to higher friction.

AB - Using the reactive force field in molecular dynamics (MD) simulations, the three-dimensional structure of amorphous carbon at densities ranging from 2.4-3.4 g/cm3 has been predicted. The structures for these solid amorphous systems were generated by melting a cell with 512 carbon atoms, followed by rapid quenching from the liquid phase. At the density of 3.24g/cm3, we find that 70% of the atoms have sp3 character, in good agreement with our experiment. Simulation results show that all of the sp3 atoms connect to form a percolating tetrahedral network, to which are attached isolated sp2 atoms or short chains of sp2 atoms. Hydrogen-free DLC surfaces were constructed by determining the lowest energy surface for cutting the bulk amorphous carbon cell. It is found that the surface C atoms react readily with glycerol to form a carbon surface containing OH-terminated groups, which is enhanced by sliding. Using MD simulations, we examined the friction properties for various DLC surfaces: bare, H-terminated, OH-terminated, and the passivated surfaces after reaction with glycerol and H2O2. Simulation shows that the bare DLC surface has friction coefficient of about 0.8, whereas the DLC surface passivated with OH/H by reacting with H2O2 leads to friction coefficients down to 0.01. These results suggest that the origin of the superlubricity observed in the DLC system arises from the passivation of carbon surface by OH groups, which is consistent with experiment. The relationship between the friction and interfacial adhesion has also been investigated. The MD simulations suggest that friction is determined by variations in the adhesion during sliding, rather than the absolute value of the adhesion between interfaces. Larger variations (energy barriers) induce larger deformations of the sliding objects, leading to higher friction.

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M3 - Conference contribution

SN - 0791837890

SN - 9780791837894

VL - 2006

BT - Proceedings of STLE/ASME International Joint Tribology Conference, IJTC 2006

ER -

Zhang Q, Van Duin A, Cagin T, Goddard WA, Martin JM, De Barros-Bouchet MI et al. The structure and sliding friction of diamond-like carbon surfaces from molecular dynamics simulations. In Proceedings of STLE/ASME International Joint Tribology Conference, IJTC 2006. Vol. 2006. 2006