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Molecular dynamical simulation on the mechanical property of hydrogenated diamond-like carbon films

Li Hong-Xuan Ji Li Zhao Fei Du Wen Zhou Hui-Di Chen Jian-Min Quan Wei-Long

Molecular dynamical simulation on the mechanical property of hydrogenated diamond-like carbon films

Li Hong-Xuan, Ji Li, Zhao Fei, Du Wen, Zhou Hui-Di, Chen Jian-Min, Quan Wei-Long
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  • Received Date:  09 November 2009
  • Accepted Date:  27 November 2009
  • Published Online:  05 April 2010

Molecular dynamical simulation on the mechanical property of hydrogenated diamond-like carbon films

  • 1. (1)State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China; (2)State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China; School of Mathematics, Physics and Software Engineering, Lanzhou Jiaotong University, Lanzhou 730070, China

Abstract: The mechanical property of diamond-like carbon films with different hydrogen concentration is studied using molecular dynamical simulation based on REBO potential energy functions. The stiffness, hardness, and elastic modulus of the films are calculated from the load-unload curve. It is shown that both of the fraction of sp3 carbon and the concentration of H in the films have strong influence on the film hardness. When H concentration in the film is lower than 39%, the hardness is mainly determined by sp3 carbon, when H concentration further increases, the hardness decreases greatly despite the increase of the sp3 fraction.

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