Abstract
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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