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Tribology Letters

, 44:355 | Cite as

Formation and Oxidation of Linear Carbon Chains and Their Role in the Wear of Carbon Materials

  • Gianpietro Moras
  • Lars Pastewka
  • Peter Gumbsch
  • Michael Moseler
Original Paper

Abstract

The atomic-scale processes taking place during the sliding of diamond and diamond-like carbon surfaces are investigated using classical molecular dynamics simulations. During the initial sliding stage, diamond surfaces undergo an amorphization process, while an sp 3 to sp 2 conversion takes place in tetrahedral amorphous carbon (ta-C) and amorphous hydrocarbon (a-C:H) surface layers. Upon separation of the sliding samples, the interface fails. A rather smooth failure occurs for a-C:H, where the hydrogen atoms present in the bulk passivate the chemically active carbon dangling bonds. Conversely, sp-hybridized carbon chains are observed to form on diamond and ta-C surfaces. These carbynoid structures are known to undergo a fast degradation process when in contact with oxygen. Using quantum-accurate density functional theory simulations, we present a possible mechanism for the oxygen-induced degradation of the carbon chains, leading to oxidative wear of the sp phase on diamond and ta-C surfaces upon exposure to air. Oxygen molecules chemisorb on C–C bonds of the chains, triggering the cleavage of the chains through concerted O–O and C–C bond-breaking reactions. A similar reaction caused by adsorption of water molecules on the carbon chains is ruled out on energetic grounds. Further O2 adsorption causes the progressive shortening of the resulting, O-terminated, chain fragments through the same O–O and C–C bond breaking mechanism accompanied by the formation of CO2 molecules.

Keywords

Nanotribology Dynamic modelling Carbon Diamond Polishing Wear mechanisms Oxidative wear 

Notes

Acknowledgements

We are grateful to Michael Walter and Johann Schnagl for helpful discussions. We acknowledge financial support from the German Federal Ministry of Education and Research (BMBF grant 03X2512G), from the German Federal Ministry of Economics and Technology (BMWi grant 0327499A), and from the European Commission (Marie-Curie International Outgoing Fellowship for L.P.). The simulations were carried out on computer facilities at Fraunhofer IWM and JSC Jülich.

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Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  • Gianpietro Moras
    • 1
    • 2
  • Lars Pastewka
    • 1
    • 3
  • Peter Gumbsch
    • 1
    • 2
  • Michael Moseler
    • 1
    • 4
  1. 1.Fraunhofer Institute for Mechanics of Materials IWMFreiburgGermany
  2. 2.Karlsruhe Institute of Technology, Institute of Applied Materials—Reliability of Components and Systems (IAM-ZBS)KarlsruheGermany
  3. 3.Department of Physics and AstronomyJohns Hopkins UniversityBaltimoreUSA
  4. 4.University of Freiburg, Institute of PhysicsFreiburgGermany

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