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2014 Fiscal Year Final Research Report

Local atomic structiure and electron/proton transport properties in Zirconium-based amorphous alloy

Research Project

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Project/Area Number 24560802
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical properties of metals
Research InstitutionShizuoka University

Principal Investigator

FUJIMA Nobuhisa  静岡大学, 工学研究科, 教授 (30219042)

Co-Investigator(Kenkyū-buntansha) HOSHINO Toshiharu  静岡大学, 大学院工学研究科, 教授 (70157014)
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)
Project Period (FY) 2012-04-01 – 2015-03-31
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
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.

Free Research Field

物性理論,計算物理

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Published: 2016-06-03  

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