Computational investigation of the mechanical and tribological responses of amorphous carbon nanoparticles

Eric W. Bucholz, Susan B. Sinnott

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Nanoparticles are a class of materials that have seen increasing use as friction and wear reducers in tribological applications. Amorphous carbon (a-C) films have been the subject of significant scientific and industrial interest for use as solid-state lubricants. Here, we present classical molecular dynamics simulations to investigate the mechanical and tribological responses of a-C nanoparticles that are subjected to external forces between hydrogen-terminated diamond surfaces. Over the range of a-C nanoparticle diameters (2-5 nm) and hydrogenation (0%-50%) considered, the simulations predict a consistent mechanical response where each nanoparticle is highly elastic. The simulations predict that the transition from elastic to plastic response is directly related to an increase in the percentage of carbon-carbon crosslinking within the individual nanoparticles. Contrarily, the simulations also predict that the tribological response is noticeably impacted by changes in diameter and hydrogenation. This is because during friction, hydrogen passivates the unsaturated carbon atoms near the nanoparticle's surface, which prevents interfacial bond formation and allows the nanoparticle to roll within the interface. From these findings, it is demonstrated that a-C nanoparticles are able to provide good tribological performance only when sufficient chemical passivation of the nanoparticles is maintained.

Original languageEnglish (US)
Article number073509
JournalJournal of Applied Physics
Volume113
Issue number7
DOIs
StatePublished - Feb 21 2013

Fingerprint

nanoparticles
carbon
hydrogenation
friction
simulation
hydrogen
crosslinking
lubricants
passivity
plastics
diamonds
molecular dynamics
solid state
atoms

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

@article{fb3be1f0fc264d899d999a73633072f7,
title = "Computational investigation of the mechanical and tribological responses of amorphous carbon nanoparticles",
abstract = "Nanoparticles are a class of materials that have seen increasing use as friction and wear reducers in tribological applications. Amorphous carbon (a-C) films have been the subject of significant scientific and industrial interest for use as solid-state lubricants. Here, we present classical molecular dynamics simulations to investigate the mechanical and tribological responses of a-C nanoparticles that are subjected to external forces between hydrogen-terminated diamond surfaces. Over the range of a-C nanoparticle diameters (2-5 nm) and hydrogenation (0{\%}-50{\%}) considered, the simulations predict a consistent mechanical response where each nanoparticle is highly elastic. The simulations predict that the transition from elastic to plastic response is directly related to an increase in the percentage of carbon-carbon crosslinking within the individual nanoparticles. Contrarily, the simulations also predict that the tribological response is noticeably impacted by changes in diameter and hydrogenation. This is because during friction, hydrogen passivates the unsaturated carbon atoms near the nanoparticle's surface, which prevents interfacial bond formation and allows the nanoparticle to roll within the interface. From these findings, it is demonstrated that a-C nanoparticles are able to provide good tribological performance only when sufficient chemical passivation of the nanoparticles is maintained.",
author = "Bucholz, {Eric W.} and Sinnott, {Susan B.}",
year = "2013",
month = "2",
day = "21",
doi = "10.1063/1.4792753",
language = "English (US)",
volume = "113",
journal = "Journal of Applied Physics",
issn = "0021-8979",
publisher = "American Institute of Physics Publising LLC",
number = "7",

}

Computational investigation of the mechanical and tribological responses of amorphous carbon nanoparticles. / Bucholz, Eric W.; Sinnott, Susan B.

In: Journal of Applied Physics, Vol. 113, No. 7, 073509, 21.02.2013.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Computational investigation of the mechanical and tribological responses of amorphous carbon nanoparticles

AU - Bucholz, Eric W.

AU - Sinnott, Susan B.

PY - 2013/2/21

Y1 - 2013/2/21

N2 - Nanoparticles are a class of materials that have seen increasing use as friction and wear reducers in tribological applications. Amorphous carbon (a-C) films have been the subject of significant scientific and industrial interest for use as solid-state lubricants. Here, we present classical molecular dynamics simulations to investigate the mechanical and tribological responses of a-C nanoparticles that are subjected to external forces between hydrogen-terminated diamond surfaces. Over the range of a-C nanoparticle diameters (2-5 nm) and hydrogenation (0%-50%) considered, the simulations predict a consistent mechanical response where each nanoparticle is highly elastic. The simulations predict that the transition from elastic to plastic response is directly related to an increase in the percentage of carbon-carbon crosslinking within the individual nanoparticles. Contrarily, the simulations also predict that the tribological response is noticeably impacted by changes in diameter and hydrogenation. This is because during friction, hydrogen passivates the unsaturated carbon atoms near the nanoparticle's surface, which prevents interfacial bond formation and allows the nanoparticle to roll within the interface. From these findings, it is demonstrated that a-C nanoparticles are able to provide good tribological performance only when sufficient chemical passivation of the nanoparticles is maintained.

AB - Nanoparticles are a class of materials that have seen increasing use as friction and wear reducers in tribological applications. Amorphous carbon (a-C) films have been the subject of significant scientific and industrial interest for use as solid-state lubricants. Here, we present classical molecular dynamics simulations to investigate the mechanical and tribological responses of a-C nanoparticles that are subjected to external forces between hydrogen-terminated diamond surfaces. Over the range of a-C nanoparticle diameters (2-5 nm) and hydrogenation (0%-50%) considered, the simulations predict a consistent mechanical response where each nanoparticle is highly elastic. The simulations predict that the transition from elastic to plastic response is directly related to an increase in the percentage of carbon-carbon crosslinking within the individual nanoparticles. Contrarily, the simulations also predict that the tribological response is noticeably impacted by changes in diameter and hydrogenation. This is because during friction, hydrogen passivates the unsaturated carbon atoms near the nanoparticle's surface, which prevents interfacial bond formation and allows the nanoparticle to roll within the interface. From these findings, it is demonstrated that a-C nanoparticles are able to provide good tribological performance only when sufficient chemical passivation of the nanoparticles is maintained.

UR - http://www.scopus.com/inward/record.url?scp=84874582111&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84874582111&partnerID=8YFLogxK

U2 - 10.1063/1.4792753

DO - 10.1063/1.4792753

M3 - Article

VL - 113

JO - Journal of Applied Physics

JF - Journal of Applied Physics

SN - 0021-8979

IS - 7

M1 - 073509

ER -