Friction Reduction Mechanism of Hydrogen- and Fluorine-Terminated Diamond-Like Carbon Films Investigated by Molecular Dynamics and Quantum Chemical Calculation

被引：62

作者：

Bai, Shandan ^{[3
]}

Onodera, Tasuku ^{[3
]}

Nagumo, Ryo ^{[1
]}

Miura, Ryuji ^{[3
]}

Suzuki, Ai ^{[1
]}

Tsuboi, Hideyuki ^{[1
]}

Hatakeyama, Nozomu ^{[3
]}

Takaba, Hiromitsu ^{[3
]}

Kubo, Momoji ^{[2
]}

Miyamoto, Akira ^{[1
,3
]}

机构：

[1] Tohoku Univ, New Ind Creat Hatchery Ctr, Aoba Ku, Sendai, Miyagi 9808579, Japan

[2] Tohoku Univ, Grad Sch Engn, Fracture & Reliabil Res Inst, Sendai, Miyagi 9808579, Japan

[3] Tohoku Univ, Grad Sch Engn, Dept Chem Engn, Aoba Ku, Sendai, Miyagi 9808579, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2012年 / 116卷 / 23期

关键词：

TRIBOCHEMICAL REACTION; SCALE TRIBOLOGY; TIGHT-BINDING; COATINGS; DLC; SURFACES;

D O I：

10.1021/jp300937n

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The friction reduction mechanisms of diamond-like carbon (DLC) and H- or F-terminated DLC films were investigated using molecular dynamics (MD) and tight-binding quantum chemistry (TBQC) calculations. Atomistic-scale friction dynamics of both DLC and the surface-terminated DLC model in which the unsaturated bonds on their surface were terminated with H or F atoms were investigated by MD. The F-terminated DLC model showed lower friction than that of the H-terminated DLC model because of the stronger repulsive Coulombic force between F atoms at the surfaces. On the other hand, strong van der Waals interaction acting on the interface was observed for the H-terminated DLC model compared to that for the F-terminated DLC models. TBQC calculation indicates a bonding interaction between the surfaces of DLC, while the antibonding interaction was observed for the surface-terminated DLC model. Those interactions would make the difference in the friction properties among the studied models.

引用

页码：12559 / 12565

页数：7

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