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

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• 作者：Xueyun GAO (高雪云) ; Huiping REN (任慧平) ; ^{renhuiping@sina.com" class="auth_mail" title="E-mail the corresponding author} ; Haiyan WANG (王海燕) ; Shuming CHEN (陈树明)
• 关键词：density functional theory ; activity coefficient ; solubility ; Fe-Y ; rare earths
• 刊名：Journal of Rare Earths
• 出版年：2016
• 出版时间：November 2016
• 年：2016
• 卷：34
• 期：11
• 页码：1168-1172
• 全文大小：1703 K

文摘

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.