2018 Fiscal Year Final Research Report
Very large scale molecular dynamics simulations for revealing and controlling of microstructure formation of alloys
| Project/Area Number |
16H04490
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical properties of metals/Metal-base materials
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| Research Institution | The University of Tokyo |
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Principal Investigator |
Shibuta Yasushi 東京大学, 大学院工学系研究科(工学部), 准教授 (90401124)
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| Co-Investigator(Kenkyū-buntansha) |
大野 宗一 北海道大学, 工学研究院, 准教授 (30431331)
高木 知弘 京都工芸繊維大学, 機械工学系, 教授 (50294260)
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| Project Period (FY) |
2016-04-01 – 2019-03-31
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| Keywords | 金属物性 / 大規模分子動力学 / 凝固 / 粒成長 / 核生成 |
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| Outline of Final Research Achievements |
In this study, complex dynamics in nucleation, solidification and grain growth is studied to understand key factors on microstructure formation of alloy systems from atomistic viewpoint for the better control of microstructure in alloy products with a high degree of accuracy. Practically, unique atomistic pictures in nucleation (e.g., heterogeneity in homogeneous nucleation), which are not conceived by conventional classical nucleation theory, are revealed based on billion-atom MD simulation. In addition, deviation from parabolic low during the grain growth is discussed focusing on geometric factor, mobility and energy of grain boundary. Moreover, the solute partition at the solid-liquid interface is examined for interatomic potentials for alloy system for further large-scale MD simulation for alloy system.
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| Free Research Field |
マテリアルモデリング
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| Academic Significance and Societal Importance of the Research Achievements |
現在，国内外における組織生成過程の計算研究のほとんどがフェーズフィールド法などの現象論的手法に留まっているのに対し，ミクロ力学に厳密に従う決定論的手法の立場から核生成・組織生成過程を解析し，均質核生成中における不均質性など古典理論では議論できなかった原子論的描像を明らかにした点など学術的意義が大きい．また国内外に先駆け，世界最大スケールの大規模計算に基づく独創的な研究に率先して取り組み，当該分野のイニシアティブを取り続けていることは，来るべきポスト「京」(次世代スパコン)時代に計算機支援による材料設計の実現に向けたロードモデルを確立するという大きな意義がある．
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