Development of generalized polarizable ion model and its application
| Project/Area Number |
24540397
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Mathematical physics/Fundamental condensed matter physics
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| Research Institution | Niigata University |
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Principal Investigator |
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| Project Period (FY) |
2012-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2014: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2013: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2012: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
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| Keywords | 国際交流者研究 / フランス：イギリス / 分子動力学法 / 酸化物ガラス / 二酸化ケイ素 / 酸化ホウ素 / 酸化アルミニウム / 酸化チタン / ホウ酸 / ケイ酸 / アルミナ |
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| Outline of Final Research Achievements |
For the purpose of describing the structure and properties of ionic materials such as molten salts, electrolyte solutions, and glasses, polarizable ion model (PIM) for interionic potentials has been being developed from first principles. In this work, we have applied the model containing dipole polarization to main oxide glasses, and shown it has some limitations in describing the structure. On the other hand, we have demonstrated that the model containing both higher order polarization and anisotropic repulsion can well describe the structure. These results show that PIM is useful for describing also more extensive materials. Furthermore, by optimizing the parameters for the model necessary for describing ionic oxide materials in general, the model functions have been established and generalized.
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Report
(4 results)
Research Products
(34 results)
