| Project/Area Number |
19K15273
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| Research Category |
Grant-in-Aid for Early-Career Scientists
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| Allocation Type | Multi-year Fund |
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| Review Section |
Basic Section 26010:Metallic material properties-related
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| Research Institution | Tohoku University |
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Principal Investigator |
Davey Theresa 東北大学, 工学研究科, 特任助教 (10816987)
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| Project Period (FY) |
2019-04-01 – 2022-03-31
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| Project Status |
Completed (Fiscal Year 2021)
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| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2020: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2019: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
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| Keywords | zirconium carbide / CALPHAD / phase diagram / defect ordering / vacancies / short-range ordering / point defects / short range ordering |
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| Outline of Research at the Start |
In order to use thermodynamics-based phase diagram models for materials understanding and design it is necessary to consider the effects of structural defects directly. Recently, high accuracy first principles calculations of defect-related properties have become computationally tractable. This research aims to develop models that can directly include data relating to vacancies, interstitial defects, or bound defects such as Frenkel pairs, within the CALPHAD approach. These models will provide an improved description for materials with properties strongly affected by the presence of defects.
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| Outline of Final Research Achievements |
Phase diagrams are used to design materials for a given application, and are commonly created using a well-known set of thermodynamic models. However, for certain materials such as zirconium carbide, the very high numbers of structural defects mean that the widely-used models do not describe their properties accurately. This work uses theoretical calculations to uncover the physical mechanisms behind the behaviour of these defects, and to develop new models for zirconium carbide that incorporate information about these structural vacancies to give a more accurate picture of the material.
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| Academic Significance and Societal Importance of the Research Achievements |
The developed models will aid targeted design of highly-specialised materials that will help to realize advanced nuclear and aerospace technologies. These models advance the state-of-the-art of phase diagram accuracy and can also be used in other materials with many structural defects.
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