Tribo-Chemical Reaction of Molybdenum Dithiocarbamate on Diamond-like Carbon Films: Quantum Chemical Molecular Dynamics Simulation

Hiroki MURABAYASHI; Takeshi TSURUDA; Yang WANG; Yoshihiko KOBAYASHI; Shandan BAI; Yuji HIGUCHI; Nobuki OZAWA; Koshi ADACHI; Momoji KUBO

doi:10.2477/jccj.2014-0034

Letters (Selected Paper)

Tribo-Chemical Reaction of Molybdenum Dithiocarbamate on Diamond-like Carbon Films: Quantum Chemical Molecular Dynamics Simulation

Hiroki MURABAYASHI, Takeshi TSURUDA, Yang WANG, Yoshihiko KOBAYASHI, Shandan BAI, Yuji HIGUCHI, Nobuki OZAWA, Koshi ADACHI, Momoji KUBO

Author information

Hiroki MURABAYASHI
Fracture and Reliability Research Institute (FRRI), Graduate School of Engineering, Tohoku University, 6-6-11 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
Takeshi TSURUDA
Fracture and Reliability Research Institute (FRRI), Graduate School of Engineering, Tohoku University, 6-6-11 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
Yang WANG
Fracture and Reliability Research Institute (FRRI), Graduate School of Engineering, Tohoku University, 6-6-11 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
Yoshihiko KOBAYASHI
Fracture and Reliability Research Institute (FRRI), Graduate School of Engineering, Tohoku University, 6-6-11 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
Shandan BAI
Fracture and Reliability Research Institute (FRRI), Graduate School of Engineering, Tohoku University, 6-6-11 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
Yuji HIGUCHI
Fracture and Reliability Research Institute (FRRI), Graduate School of Engineering, Tohoku University, 6-6-11 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
Nobuki OZAWA
Fracture and Reliability Research Institute (FRRI), Graduate School of Engineering, Tohoku University, 6-6-11 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
Koshi ADACHI
Department of Nanomechanics, Graduate School of Engineering, Tohoku University, 6-6-01 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
Momoji KUBO
Fracture and Reliability Research Institute (FRRI), Graduate School of Engineering, Tohoku University, 6-6-11 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan

Keywords: Diamond-like Carbon, Molybdenum Dithiocarbamate, Tribo-Chemical Reaction, Low Friction, Quantum Chemical Molecular Dynamics

JOURNAL FREE ACCESS

2014 Volume 13 Issue 3 Pages 177-178

DOI https://doi.org/10.2477/jccj.2014-0034

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Abstract

We investigated a tribo-chemical reaction between molybdenum dithiocarbamate (MoDTC) and diamond-like carbon (DLC) films using tight-binding quantum chemical molecular dynamics method. First, we perform compression simulation for DLC films with linkage isomer of MoDTC (LI-MoDTC). Then, we observe the LI-MoDTC molecule adsorption on DLC surface with electron transfer from the LI-MoDTC molecule to the DLC surface. Next, we perform the friction simulation on the LI-MoDTC sandwiched between DLC films. S-Mo bond in the adsorbed LI-MoDTC molecule is dissociated during the sliding, which corresponds to the early reaction of the decomposition of LI-MoDTC. We propose that the electron transfer from LI-MoDTC to DLC films weakens the S-Mo bond and the mechanical force dissociates the weakened S-Mo bond during the decomposition of LI-MoDTC on the DLC surface.

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