A study on thermal properties at single-atom scale

2022 Fiscal Year Final Research Report

• Project/Area Number: 21K14096
• Research Category: Grant-in-Aid for Early-Career Scientists
• Allocation Type: Multi-year Fund
• Review Section: Basic Section 19020:Thermal engineering-related
• Research Institution: Osaka University
• Principal Investigator: Fujiwara Kunio 大阪大学, 大学院工学研究科, 助教 (60800852)
• Project Period (FY): 2021-04-01 – 2023-03-31
• Keywords: 熱物性 / 局所物理量 / 単原子スケール / 界面エネルギー輸送 / 非平衡分子動力学

Outline of Final Research Achievements

A theoretical and numerical analysis technique for calculating the three-dimensional spatial distribution of the transport quantities at the single-atom scale has been constructed in this study. The model was the solid-liquid interfacial system with LJ potential, and a precise distribution of the stress and energy flux was shown in the solid-liquid interface.As a result, it was found that the heat flux and stress showed linearity. Also, as a result of constructing a new methodology that interprets heat flow based on physical quantities obtained by a single interaction, it was shown that the thermal conductivity depends significantly on the local heat flux information. Furthermore, it was shown that the information of the single-interection-based stress makes it possible to consider the thermophysical properties from a more detailed point of view.

Free Research Field

熱工学

Academic Significance and Societal Importance of the Research Achievements

本研究で初めて構築された，場の物理量に基づく輸送現象の解明手段は，幅広い現象に展開が可能であることから，非常に有用であると考えられる．特に原子スケールで輸送量の３次元空間分布が初めて示され輸送特性を理解できるようなった点は，学術的な価値が非常に高く，また社会において微小スケールの輸送現象の理解の助けとなることが期待できる．そして，単一の相互作用に基づく場の物理量の解釈は輸送現象をさらに詳細に理解する上で重要な知見であると考えられ，今後さらに研究を進めていく必要がある．