First-Principles Study on Chemical Reactions Induced by Friction: Design of Low Friction and Wear Resistance Materials

2018 Fiscal Year Final Research Report

• Project/Area Number: 17K14430
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Tohoku University
• Principal Investigator: Ootani Yusuke 東北大学, 金属材料研究所, 助教 (70618777)
• Project Period (FY): 2017-04-01 – 2019-03-31
• Keywords: 第一原理分子動力学法 / 密度汎関数強束縛分子動力学法 / トライボロジー / トライボケミストリー

Outline of Final Research Achievements

Reduction of friction is strongly required to reduces the energy loss of machines. Thus, recently, chemical reaction induced by friction is attracted much attention as a low friction technique. In this work, we investigated the chemical reaction mechanism induced by friction and proposed the design principles of low friction sliding materials. We developed quantum chemistry based friction simulator and applied it to chemical reaction at the sliding interface of silicon based materials. We elucidated the chemical reaction mechanism at sliding interface and following super-low friction mechanism by combining an accurate molecular dynamics method and large-scale molecular dynamics method. Moreover, we verified our simulation results by friction experiments and proposed the design principles of low friction materials.

Free Research Field

理論化学

Academic Significance and Societal Importance of the Research Achievements

本研究では、ケイ素系材料を対象とし、摩擦が誘起する化学反応がもたらす潤滑膜形成機構と超低摩擦メカニズムを明らかにし、低摩擦な材料設計指針を提案した。従来の類似研究では、摩擦が誘起する化学反応プロセスの解析にとどまっていたのに対し、本研究では化学反応がもたらす超低摩擦発現のメカニズムを初めて明らかにした。これにより、今後、ケイ素系材料を用いる微小電気機械システムや水潤滑システムなどにおいて、低摩擦・低摩耗な摺動材料の設計が期待できる。