2013 Fiscal Year Final Research Report
FIRST PRINCIPLES CALCULATIONS AND DATABASE CONSTRUCTION FOR IMPURITY INTERACTION ENERGIES IN METALS
| Project/Area Number |
23560792
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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 |
Physical properties of metals
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| Research Institution | Niihama National College of Technology |
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Principal Investigator |
ASATO Mitsuhiro 新居浜工業高等専門学校, 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 新日鐵住金株式会社技術開発本部, 数理科 学研究部, 主任研究員 (50373741)
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| Project Period (FY) |
2011 – 2013
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| Keywords | 第一原理計算 / 密度汎関数法 / KKR-Green関数法 / 格子欠陥 / 原子間相互作用 / 格子歪 |
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| Research Abstract |
Using the first principle calculations of the KKR-Green's function method based on the generalized-gradient approximation of the density functional method, we have calculated the impurity interatomic interaction energies, lattice distortion and volume change of the host atoms in metals (Fe, Al).
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