2010 Fiscal Year Final Research Report
AB-INITIO CALCULATIONS FOR IMPURITY INTERACTION ENERGIES AND LATTICE DISTORTION IN METALS (Al, Fe)
| Project/Area Number |
20560619
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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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
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| Research Institution | Niihama National College of Technology |
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Principal Investigator |
ASATO Mitsuhiro Niihama National College of Technology, 数理科, 准教授 (20353261)
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| Co-Investigator(Kenkyū-buntansha) |
HOSHINO Toshiharu 静岡大学, 創造科学技術大学院, 教授 (70157014)
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| Co-Investigator(Renkei-kenkyūsha) |
KAWAKAMI Kazuto 新日本製鐵株式会社技術開発本部, 先端技術研究所, 主任研究員 (50373741)
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| Project Period (FY) |
2008 – 2010
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| Keywords | 第一原理計算 / 密度汎関数法 / 一般化密度勾配近似 / KKR-Green関数法 / 格子欠陥 |
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| Research Abstract |
Using the ab-initio calculations of the KKR-Green's function method based on the GGA of the density functional method, we have calculated the impurity interatomic interaction energies in metals and clarified the mechanism of the interactions
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