Studies of phase stability mechanism in structurally complex gamma-brass alloys containing 52 atoms in the unit cell

晶胞中含有 52 个原子的结构复杂的伽马黄铜合金的相稳定机制研究

• 批准号: 17560583
• 负责人: MIZUTANI Uichiro
• 金额: $ 2.37万
• 依托单位: Toyota Physical & Chemical 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: 2005
• 资助国家: 日本
• 起止时间: 2005 至 2007
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-17560583/
• 关键词: structurally complex alloy phases; Hume-Rothery electron concentration rule; gamma-brasses; first-principles band calculations; phase stability mechanism; Hume-Rotyher電子濃度則; 第一原理のband計算; 第一原理のバンド計算

We have chosen Cu_5Zns and CuPAI_4 gamma-brasses containing 52 atoms in the unit cell as systems with relatively small number of atoms among structurally complex metallic alloy phases and clarified why they are stabilized at a particular electron concentration e/a=21/13 by performing the first-principles FLAPW band calculations. The present project has been conducted to extend the pioneering work above to gamma-brasses characterized by their own unique electronic structures.1. In the first year of 2005, we have synthesized the TM-Zn (TM=Ni, Pd, Co and Fe) gamma-brasses and made their detailed structure analysis by using the powder diffraction apparatus in the beamline BLO2B2, SPring-8 synchrotron radiation facility, Japan. The stability mechanism of these gamma-brasses was studied by performing the FLAPW band calculations.2. In the second year of 2006, we have synthesized the A1_8V_5 gamma-brass and made its detailed structure analysis by using the powder diffraction apparatus in the beamline BLO2B2, SPring-8 synchrotron radiation facility, Japan. The stability mechanism of the A1_8V_5 gamma-brass was studied by performing the FLAPW band calculations.3. In the final year of 2007, we have synthesized the Ag_5Li_8 gamma-brass and made its detailed structure analysis by using the powder diffraction apparatus in the beamline BLO2B2, SPring-8 synchrotron radiation facility, Japan. The stability mechanism of the Ag_5Li_8 gamma-brass was studied by performing the FLAPW band calculations.In conclusions, we revealed that the stabilization mechanism is not uniquely specified but is strongly system dependent, even though all. gamma-brasses studied are completely isostructural to each other. The present work clarified, for the first time, the presence of the limit to the applicability of the Hume-Rothery electron concentration rule for structurally complex alloy phases.

我们选择了含有52个原子的Cu_5Zns和CuPAI_4 γ -黄铜作为结构复杂的金属合金相中原子数量相对较少的体系，并通过第一性原理FLAPW波段计算阐明了它们在特定电子浓度e/a=21/13时稳定的原因。本项目的目的是将上述开创性工作扩展到具有独特电子结构特征的γ -黄铜。2005年，我们在日本春天-8同步辐射装置的BLO2B2光束线上，用粉末衍射仪合成了TM- zn (TM=Ni, Pd， Co和Fe) γ -黄铜，并对其进行了详细的结构分析。通过FLAPW波段计算，研究了这些γ -黄铜的稳定机理。2006年，我们在日本SPring-8同步辐射设施的BLO2B2光束线上，利用粉末衍射仪合成了A1_8V_5 γ -黄铜，并对其进行了详细的结构分析。通过FLAPW波段计算，研究了A1_8V_5 γ -黄铜的稳定机理。2007年底，我们在日本SPring-8同步辐射设施的BLO2B2光束线上，利用粉末衍射仪合成了Ag_5Li_8 γ -黄铜，并对其进行了详细的结构分析。通过FLAPW波段计算，研究了Ag_5Li_8 γ -黄铜的稳定性机理。在结论中，我们揭示了稳定机制不是唯一指定的，而是强烈的系统依赖，即使所有。所研究的γ -黄铜彼此完全是同构的。本文首次阐明了休谟-罗瑟里电子浓度规则对结构复杂合金相的适用性存在限制。

项目成果

Hume-Rothery電子濃度則と複雑金属間化合物の安定化機構(V)

复杂金属间化合物的Hume-Rothery电子浓度定律及稳定机制（五）

• 发表时间: 2007
• 期刊: まてりあ 46
• 作者: Kiyonobu Kaido;ed.by Mike Jenks;Nicola Dempsey;松山大学まちづくり学プログラム委員会編;水谷宇一郎,青木正和,則竹達夫;水谷宇一郎;水谷宇一郎;水谷宇一郎;T.Noritake;T.Noritake;T. Noritake;M.Hasegawa;水谷宇一郎
• 通讯作者: 水谷宇一郎

Hume-Rothery電子濃度則と複雑金属間化合物の安定化機構(VI)

复杂金属间化合物的Hume-Rothery电子浓度定律及稳定机理（六）

• 发表时间: 2007
• 期刊: まてりあ 46
• 作者: Kiyonobu Kaido;ed.by Mike Jenks;Nicola Dempsey;松山大学まちづくり学プログラム委員会編;水谷宇一郎,青木正和,則竹達夫;水谷宇一郎;水谷宇一郎;水谷宇一郎;T.Noritake;T.Noritake;T. Noritake;M.Hasegawa;水谷宇一郎;水谷宇一郎
• 通讯作者: 水谷宇一郎

Hume-Rothery電子濃度則と複雑構造金属間化合物の相安定化機構(IV)

复杂金属间化合物的Hume-Rothery电子浓度定律及相稳定机制（IV）

• 发表时间: 2006
• 期刊: まてりあ 45
• 作者: Kiyonobu Kaido;ed.by Mike Jenks;Nicola Dempsey;松山大学まちづくり学プログラム委員会編;水谷宇一郎,青木正和,則竹達夫;水谷宇一郎;水谷宇一郎;水谷宇一郎;T.Noritake;T.Noritake;T. Noritake;M.Hasegawa;水谷宇一郎;水谷宇一郎;U.Mizutani;U.Mizutani;水谷宇一郎;水谷宇一郎;水谷宇一郎;水谷宇一郎;水谷宇一郎
• 通讯作者: 水谷宇一郎

Hume-Rothery電子濃度則と複雑金属間化合物の相安定化機構(I)

复杂金属间化合物的Hume-Rothery电子浓度定律及相稳定机制（一）

• 发表时间: 2006
• 期刊: まてりあ 45
• 作者: Kiyonobu Kaido;ed.by Mike Jenks;Nicola Dempsey;松山大学まちづくり学プログラム委員会編;水谷宇一郎,青木正和,則竹達夫;水谷宇一郎;水谷宇一郎;水谷宇一郎;T.Noritake;T.Noritake;T. Noritake;M.Hasegawa;水谷宇一郎;水谷宇一郎;U.Mizutani;U.Mizutani;水谷宇一郎;水谷宇一郎;水谷宇一郎;水谷宇一郎;水谷宇一郎;U.Mizutani;U.Mizutani;U.Mizutani;H.Hazama;T.Takeuchi;Y.Nishino;水谷宇一郎
• 通讯作者: 水谷宇一郎

First-principles calculations of Ag-Sb nanodot formation in thermoelectric Ag Pb m Sb Te 2 + m ( m = 6 , 14 , 30 )

• DOI: 10.1103/physrevb.73.115108
• 发表时间: 2006-03
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: H. Hazama;U. Mizutani;R. Asahi