Local atomic structiure and electron/proton transport properties in Zirconium-based amorphous alloy
| Project/Area Number |
24560802
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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 | Shizuoka University |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
HOSHINO Toshiharu 静岡大学, 大学院工学研究科, 教授 (70157014)
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| Co-Investigator(Renkei-kenkyūsha) |
FUKUHARA Mikio 東北大学, 未来科学技術共同センター, 准教授 (30400401)
MATSUURA Makoto 東北大学, 金属材料研究所, 特別教育研究教員 (40042262)
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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 |
¥5,330,000 (Direct Cost: ¥4,100,000、Indirect Cost: ¥1,230,000)
Fiscal Year 2014: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2013: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2012: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
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| Keywords | 第一原理計算 / Ni-Zr-Nbアモルファス合金 / 局所構造 / 水素吸蔵 / 最低エネルギーパス / ジルコニウム系アモルファス合金 / アモルファス合金 / ジルコニウム合金 / 水素透過 / ジルコニウム非晶質合金 / 水素輸送 |
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| Outline of Final Research Achievements |
Ni-Zr-Nb amorphous alloys with small content of hydrogen,are exposed to anomalous electrial transport phenomena such as the Coulomb-blockade oscillation in which an electrical charge (proton) tunnels between quantum dots.
In the present work, with the first principles calculation, we proposed a local structural model for the Ni-Zr-Nb amorphous alloy by optimizing the atomic structures of the Ni48Zr40Nb24 cell which consist of icosahedral Ni5Zr5Nb3 clusters and vacancy area. We also identified energetically favorable H-atom sites in the local structure, and find that a H atom is favorably located not at tetrahedral sites in the icosahedral cluster but at octahedral sites in the region of inter-cluster. Furthermore, we explored the minimum energy pass for a H atom in the Ni-Zr-Nb amorphous alloy from an energetically favorable site to another site through the local structures , in which a H-atom feels potential barriers corresponding to a kind of quantum do.
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Report
(4 results)
Research Products
(20 results)
