| 研究課題/領域番号 |
23KJ1431
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| 研究種目 |
特別研究員奨励費
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| 配分区分 | 基金 |
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| 応募区分 | 国内 |
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| 審査区分 |
小区分26050:材料加工および組織制御関連
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| 研究機関 | 大阪大学 |
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研究代表者 |
Enriquez John Isaac G. 大阪大学, 工学研究科, 特別研究員(DC2)
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| 研究期間 (年度) |
2023-04-25 – 2025-03-31
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| 研究課題ステータス |
交付 (2023年度)
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| 配分額 *注記 |
1,800千円 (直接経費: 1,800千円)
2024年度: 900千円 (直接経費: 900千円)
2023年度: 900千円 (直接経費: 900千円)
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| キーワード | diamond oxidation / graphitization / ML potential |
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| 研究開始時の研究の概要 |
We will investigate thermochemical and plasma etching of diamond surfaces by performing graph neural network molecular dynamics. First, we will elucidate the the chemical reactions on the diamond-oxygen-iron interface. Then, we will simulate diamond-to-diamond friction with and without oxygen.
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| 研究実績の概要 |
I have constructed a database and trained a machine learning interatomic potential, which I have used to simulate diamond oxidation and wear. I discovered that diamond (111) and (100) surfaces have surface-facet-dependent properties as a result of their atomic structures. For instance, the oxidative etching properties of (111) and (100) are caused by the difference in the surface dangling bonds and the orientation of the carbonyl that forms on the surface during oxidation. This results in a difference in oxygen reactivity and in oxidized surface morphology. In addition, the difference in the thermal degradation resistances of the (111) and (100) surfaces is caused by the difference in the number of interlayer bonds per atom. These surface-facet-dependent properties will be useful in fine tuning diamond device fabrication and surface engineering. I published 2 first-author articles in Q1 journals. I presented my research at 1 international conference (oral) and 2 local conferences (poster). I have discovered a possible way to suppress the graphitization of diamond. I am currently writing another article about this discovery. I have started my investigation of diamond wear on diamond-metal interface. Preliminary results show that surface termination reduces the interface interaction between diamond and metal.
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| 現在までの達成度 (区分) |
現在までの達成度 (区分)
2: おおむね順調に進展している
理由
During simulations, I have discovered a possible way to suppress the
graphitization of diamond. Since this discovery is expected to have a strong impact on the diamond industry, I decided to focus my research on this topic. This topic is almost finished, and I am preparing a manuscript for my discovery. I have resumed my investigation of diamond wear at the diamond-metal interface.
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| 今後の研究の推進方策 |
I have added an additional topic to my research plan. As I described earlier, I focused on this topic because of the expected impact of this discovery on the diamond industry. While the start of my simulations on the diamond-metal interface has been moved to a later date than planned, my research is going smoothly because of the things that I have learned and discovered this past year. For the next fiscal year, I will perform ab initio simulations of the elementary reactions on the diamond-metal interface, particularly on the detachment of carbon atoms on the diamond surface and the diffusion of carbon atoms on metal. Then, I will construct a machine learning interatomic potential and perform simulations of the diamond-metal interface at high pressure and high temperature to investigate the mechanism of wear. I will test two methods that can potentially mitigate the diamond wear. I am planning to attend 1 international conference and 1 local conference to communicate the results of my work. I am also expecting to publish 1 or 2 research articles about these topics.
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