Crystal Structure and Phase Stability of Intermetallic Compounds

金属间化合物的晶体结构和相稳定性

• 批准号: 04239103
• 负责人: SUZUKI Tomoo
• 金额: $ 47.04万
• 依托单位: Hokkaido University (1993)Tokyo Institute of Technology (1992)
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research on Priority Areas
• 财政年份: 1992
• 资助国家: 日本
• 起止时间: 1992 至 1994
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-04239103/
• 关键词: phase stability; Structure Map; DV-Xalpha calculation; CVM; Al_3Ti; CoAl; ductility; thermal conductivity; 金属間化合物; 合金設計; 状態図; 第一原理計算; 機械的性質; 結晶構造; 電子論; 平衡状態図

The main objectives of the present project are to predict and to control a crystal structure and a microstructure of a given intermetallic compound (imc) based on the sound theoretical analysis. As potential theoretical tools, we adopted the electronic structure calculation based on the molecular orbital method and Cluster Variation Method of statistical mechanics. The former was utilized to construct a "Structural Map" in which a stability region of a particular crystal structure is specified. The latter is combined with the ab initio internal energy calculation to obatain a phase diagram of an alloy system in which an imc of interest appears. These theoretical efforts are reflected in the folowing experimental achievments.1. Various alloying elements were found to stabilize the L12 ordered structure for the Al3Ti imc which is characterized by a D022 structure in its binary state. Among the alloying elements, it was confirmed that Cr and Mn were most effective in improving the ductility.2. The phase diagrams are established for ternary and quartery systems based on Ni-Al and Co-Al binary systems, and the improvement of mechanical properties was attempted in the multiphase region of the phase diagram. Ni3Al-NiBe and Co3Ti-Ni3Al are the succesful examples for which ductility is endowed.In addition, measurements of thermal conductivity are systematically performed for a series of intermetallic compound.

本项目的主要目标是基于声音理论分析来预测和控制给定金属间化合物（IMC）的晶体结构和微观结构。作为潜在的理论工具，我们根据分子轨道方法和统计力学的群集变异方法采用了电子结构计算。前者被用来构建一个“结构图”，其中指定了特定晶体结构的稳定区域。后者与从头算的内部能量计算结合使用，以遵守出现感兴趣的IMC的合金系统的相图。这些理论上的努力反映在循环实验成就中。1。发现各种合金元素可以稳定AL3TI IMC的L12有序结构，该结构的特征是其二进制状态的D022结构。在合金元素中，有证实CR和MN在改善延展性方面最有效2。基于Ni-AL和Co-Al Binary Systems的三元和季度系统建立了相图，并尝试在相图的多相区域中改善机械性能。 Ni3Al-NIBE和CO3TI-NI3AL是赋予延展性的成功示例。此外，对于一系列金属间化合物，系统地测量了热导率的测量。

项目成果

毛利 哲夫: "fcc希薄固溶体の変形応力に関する理論的考察" (発表予定).

Tetsuo Mori：“FCC 稀固溶体中变形应力的理论考虑”（待提交）。

H.YUKAWA,Y.TAKAHASHI and M.MORINAGA: "Alloying Effects on the Electronic Structures of LaNi5 containing Hydrogen Atoms" Intermetallics. in print.

H.YUKAWA、Y.TAKAHASHI 和 M.MORINAGA：“合金化对含氢原子 LaNi5 电子结构的影响”金属间化合物。

T.MOHRI: "Theoretical investigation of the phase stability of intermetallic compounds by CVM and PPM" Intermetallics. 印刷中.

T.MOHRI：“通过 CVM 和 PPM 对金属间化合物的相稳定性进行理论研究”金属间化合物已出版。

Junji NAKATA: "Thermal conductivity in X2YZ Heusler Type Intermetallic Compounds" Materials Transactions,JIM. 37. 442-447 (1996)

Junji NAKATA：“X2YZ Heusler 型金属间化合物的导热性”Materials Transactions，JIM。

Yoshihiro TERADA,Kenji OKUBO,Kiyotaka NAKAGAWA,Tetsuo MOHRI and Tomoo SUZUKI: "Thermal conductivity of B2-type aluminides and titanides" Intermetallics. 3. 347-355 (1995)

Yoshihiro TERADA、Kenji OKUBO、Kiyotaka NAKAGAWA、Tetsuo MOHRI 和 Tomoo SUZUKI：“B2 型铝化物和钛化物的导热性”金属间化合物。