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

作者：Gao Xueyun; Ren Huiping^*; Wang Haiyan; Chen Shuming

来源：Journal of Rare Earths, 2016, 34(11): 1168-1172.

DOI：10.1016/S1002-0721(16)60149-7

• density functional theory
• activity coefficient
• solubility
• Fe-Y
• rare earths

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.

• 出版日期2016-11
• 单位内蒙古科技大学