Activity coefficient and solubility of yttrium in Fe-Y dilute solid solution

被引：17

作者：

Gao Xueyun ^{[1
]}

Ren Huiping ^{[1
]}

Wang Haiyan ^{[1
]}

Chen Shuming ^{[1
]}

机构：

[1] Inner Mongolia Univ Sci & Technol, Sch Met & Mat, Baotou 014010, Peoples R China

来源：

JOURNAL OF RARE EARTHS | 2016年 / 34卷 / 11期

基金：

中国国家自然科学基金;

关键词：

density functional theory; activity coefficient; solubility; Fe-Y; rare earths; RARE-EARTH-ELEMENTS; 1ST-PRINCIPLES CALCULATIONS; THERMODYNAMIC PROPERTIES; MAGNETIC-PROPERTIES; ELECTRONIC-STRUCTURE; SUBSTITUTED ATOMS; STEEL; AL; MICROSTRUCTURE; SYSTEM;

D O I：

10.1016/S1002-0721(16)60149-7

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The density functional theory (DFT) and density functional perturbation theory (DFPT) within the quasi-harmonic approximation were employed to investigate the activity coefficient of Y in dilute Fe-Y solid solution. The ground states of Fe-Y compounds and the thermodynamic properties of bcc Fe were calculated, and the stable and metastable structures of Fe-Y compounds were predicted as well. With the temperature increasing, the Y activity coefficient in bcc Fe matrix increased rapidly, and the interaction between Y and Fe became more favorable. Based on the calculated thermodynamic properties, the solubility of Y in bcc Fe matrix as a function of temperature was predicted, and compared with the experimental data.

引用

页码：1168 / 1172

页数：5

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