Activity coefficient and solubility of yttrium in Fe-Y dilute solid solution
来源期刊：JOURNAL OF RARE EARTHS2016年第11期
论文作者：高雪云 任慧平 王海燕 陈树明
文章页码：1168 - 1172
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.
高雪云，任慧平，王海燕，陈树明
School of Material and Metallurgy,Inner Mongolia University of Science and Technology
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.
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