Studies of the Hume-Rothery-type phase stabilization mechanism for intermetallic compounds with different unit cell sizes

不同晶胞尺寸金属间化合物的Hume-Rothery型相稳定机制研究

• 批准号: 23560793
• 负责人: MIZUTANI Uichiro
• 金额: $ 2.66万
• 依托单位: Nagoya Industrial Science Research Institute
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2011
• 资助国家: 日本
• 起止时间: 2011 至 2013
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23560793/
• 关键词: 電子論; 相安定化機構; Hume-Rothery則; 金属間化合物; 金属物性; FLAPW; ヒュームロザリー型相安定化機構; FLAPW-Fourier法; 近似結晶; Germany; Kassel University; 準結晶

The principal investigator and his co-workers have developed the FLAPW-Fourier method, which is capable of extracting the set of lattice planes interfering with electrons at the Fermi level. In the first place, we proved that the Hume-Rothery phase stabilization mechanism holds for RT- and MI-type approximants containing more than 130 atoms per unit cell. In the second, we selected inter metallic compounds with different unit cell sizes over 20 to 1178 atoms per cell and could interpret the origin of the pseudo gap at the Fermi level in terms of the interference phenomenon with specific sets of lattice planes. In the third place, we could reliably determine the number of itinerant electrons per atom, e/a, for 3d-, 4d- and 5d-transition metal elements in the periodic table. We also showed that the Hume-Rothery phase stabilization mechanism holds irrespective of alloying environment effects such as the size of the unit cell, bonding styles and crystal structures.

首席研究员和他的同事开发了FLAPW-Fourier方法，该方法能够提取在费米能级上干扰电子的晶格平面集。首先，我们证明了Hume-Rothery相稳定机制适用于每个晶胞含有超过130个原子的RT-和MI-型近似。在第二，我们选择了金属间化合物与不同的晶胞大小超过20至1178个原子每细胞，并可以解释的起源的赝间隙在费米能级的干涉现象与特定组的晶格平面。第三，我们可以可靠地确定周期表中3d-，4d-和5d-过渡金属元素的每个原子的巡游电子数，e/a。我们还表明，休姆-Rothery相稳定化机制保持不受合金化环境的影响，如晶胞的大小，键合风格和晶体结构。

项目成果

Origin of the DOS pseudogap and Hume-Rothery stabilization mechanism in RT-type Al48Mg64Zn48 and Al84Li52Cu24 1/1-1/1-1/1 approximants

RT 型 Al48Mg64Zn48 和 Al84Li52Cu24 1/1-1/1-1/1 近似中 DOS 赝能隙和 Hume-Rothery 稳定机制的起源

• DOI: 10.1080/14786435.2011.604357
• 发表时间: 2011
• 期刊: Philosophical Magazine
• 影响因子: 1.6
• 作者: M.Inukai;E.S.Zijlstra;H.Sato and U.Mizutani
• 通讯作者: H.Sato and U.Mizutani

FLAPW-Fourier法に基づいた遷移金属元素のe/aの決定理論(I)

基于FLAPW-Fourier法的过渡金属元素e/a测定理论（一）

• 发表时间: 2013
• 作者: 佐藤洋一;水谷宇一郎;犬飼学
• 通讯作者: 犬飼学

水谷宇一郎

水谷宇一郎

Hume–Rothery Stabilization Mechanism of Be-Based Complex Alloys

铍基复合合金的休谟-罗瑟稳定机制

• DOI: 10.1007/978-94-007-6431-6_13
• 发表时间: 2013
• 作者: H. Sato;M. Inukai;E. S. Zijlstra;U. Mizutani
• 通讯作者: U. Mizutani

Hume-Rothery Stabilization Mechanism in Tsai-Type Cd 6 Ca Approximant and e/a Determination of Ca and Cd Elements in the Periodic Table

Tsai型Cd 6 Ca近似的休谟-罗瑟稳定机制及元素周期表中Ca和Cd元素的e/a测定

• DOI: 10.1007/978-94-007-6431-6_14
• 发表时间: 2013
• 作者: U. Mizutani;M. Inukai;H. Sato;K. Nozawa;E. S. Zijlstra
• 通讯作者: E. S. Zijlstra