2021 Fiscal Year Final Research Report
Application of Global Reaction Route Mapping Method to Migration-Behavior Analyses of Lattice Defects and Its Deployment to Real Time Scale Simulations
| Project/Area Number |
19K21917
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| Research Category |
Grant-in-Aid for Challenging Research (Exploratory)
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| Allocation Type | Multi-year Fund |
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| Review Section |
Medium-sized Section 18:Mechanics of materials, production engineering, design engineering, and related fields
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| Research Institution | Kyoto University of Advanced Science |
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Principal Investigator |
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| Project Period (FY) |
2019-06-28 – 2022-03-31
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| Keywords | 格子欠陥 / 活性化エネルギー / 材料力学 / 統計力学 / 原子シミュレーション |
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| Outline of Final Research Achievements |
The Global Reaction Route Mapping method was implemented to parallel computers, and some high speeding techniques for crystalline materials were introduced. We applied our method to the analyses of diffusion behavior of vacancy-type defects for which conventional methods are applicable, and then evaluated the accuracy of our method. It was shown that the possible structure changes from given initial structures are comprehensively listed up with associated activation energies. The method can be a powerful means to unravel the complicated behavior of lattice defects．
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| Free Research Field |
機械材料・材料力学
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| Academic Significance and Societal Importance of the Research Achievements |
金属材料の力学特性は究極的にはミクロな欠陥の挙動に支配されているため，それらの欠陥の運動や相互作用の詳細を知ることは，部材の挙動予測や材料の高強度化において重要です．しかしながら，実際の時間スケールで複数の欠陥の複雑な相互作用を取り扱うことができる汎用的な計算手法が存在していません．本研究では，大域的反応経路探索法を結晶性の材料に適用し計算の効率化を行ないました．そして，空孔性の欠陥が生じる構造変化とそれに必要な活性化エネルギーを，予備知識なしに網羅できることを示しました．本研究により，従来手法では解析が困難であった欠陥の複雑な運動を紐解く有力な手段が得られました．
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