Reactive Molecular Dynamics Simulations of Wear and Tribochemical Reactions of Diamond like Carbon Interfaces with Nanoscale Asperities under H2Gas: Implications for Solid Lubricant Coatings

Yang Wang, Yixin Su, Jing Zhang, Qian Chen, Jingxiang Xu, Shandan Bai, Yusuke Ootani, Nobuki Ozawa, Maria Isabel De Barros Bouchet, Jean Michel Martin, Koshi Adachi, Momoji Kubo

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


Diamond like carbon (DLC) is an excellent solid lubricant coating used in various nanoscale applications such as nanoelectromechanical systems and atomic force microscopy. Reducing the wear of DLC coatings is essential for improving their durability and reliability. Generally, the wear of DLC is strongly dependent on the working environment because of the tribochemical reactions with environmental gases; however, theoretical guidelines for wear reduction by controlling environments have not been established yet because the wear mechanisms arise from complex atomic-scale wear processes and tribochemical reactions. Here, we successfully use reactive molecular dynamics simulations to reveal the relations between wear and tribochemical reactions of DLC in a hydrogen gas environment, contributing to the wear reduction as a theoretical guideline. At the DLC friction interface, we find two different types of tribochemical reaction: One accelerates, whereas another reduces the wear. The reaction that accelerates wear is the emission of hydrocarbon molecules from the DLC surface. Hydrocarbon emission gradually depletes surface hydrogen terminations, accelerating surface adhesion and finally leading to severe adhesion-induced mechanical wear. In contrast, the reaction that reduces wear is the dissociative adsorption of hydrogen molecules from the environment onto the DLC surface. Hydrogen gas adsorption replenishes the depleted hydrogen terminations and suppresses surface adhesion, which directly reduces the mechanical wear of DLC. The reactions of losing and replenishing surface hydrogen terminations accelerate and suppress the wear of DLC, respectively. This work would contribute to establishing a guideline for wear reduction by controlling the tribochemical reactions.

Original languageEnglish
Pages (from-to)7297-7304
Number of pages8
JournalACS Applied Nano Materials
Issue number7
Publication statusPublished - 2020 Jul 24


  • Diamond-like carbon
  • hydrogen gas environment
  • molecular dynamics
  • tribochemical reaction
  • wear

ASJC Scopus subject areas

  • Materials Science(all)

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