Tribochemical reaction dynamics simulation of hydrogen on a diamond-like carbon surface based on tight-binding quantum chemical molecular dynamics

Kentaro Hayashi, Kotoe Tezuka, Nobuki Ozawa, Tomomi Shimazaki, Koshi Adachi, Momoji Kubo

Research output: Contribution to journalArticlepeer-review

73 Citations (Scopus)

Abstract

Diamond-like carbon (DLC) has recently attracted much attention as a solid-state lubricant, because of its resistance to wear, low friction, and low abrasion. Several factors, such as the hydrogen atoms in DLC and transfer film formation are important for improving the tribological characteristics of DLC. In this paper, we discuss the low-friction mechanism of DLC by using our tight-binding quantum chemical molecular dynamics method. The method employs a DLC film sliding simulation in order to explore the effect of hydrogen atoms on the carbon-based transfer film. The formation of C-C bonds between DLC films increases friction, while surface hydrogen atoms suppress C-C bond formation, which results in the low-friction state. Moreover, the steric effect of hydrogen molecule generation was found to remove the load from the substrate, inhibiting C-C bond formation. In addition, we determined that surface hydrogen atoms play a key role in the cleavage of C-C bonds formed during sliding of DLC films.

Original languageEnglish
Pages (from-to)22981-22986
Number of pages6
JournalJournal of Physical Chemistry C
Volume115
Issue number46
DOIs
Publication statusPublished - 2011 Nov 24

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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