Based on the CALPHAD method combined with density functional theory (DFT) calculations, we performed a thermodynamic reassessment of the binary Fe-Y system leading to good agreement with the available experimental measurements. The electronic, vibrational, and magnetic contributions to the specific heat and thus the Gibbs free energy were evaluated based on accurate DFT calculations for the Fe-Y intermetallic compounds. Moreover, a new model was applied to describe the Gibbs free energies of such intermetallic phases which leads to significant improvements over the conventional thermodynamic expressions. The resulting phase diagram and thermodynamic properties are in good consistency with the previous experimental data, paving the way to designing multicomponent magnetic functional materials.

基于 CALPHAD 方法结合密度泛函理论 (DFT) 计算，我们对二元 Fe-Y 系统进行了热力学重新评估，结果与可用的实验测量结果非常吻合。基于 Fe-Y 金属间化合物的精确 DFT 计算，评估了电子、振动和磁性对比热的贡献，从而评估了吉布斯自由能。此外，还应用了一种新模型来描述这种金属间相的吉布斯自由能，这导致对传统热力学表达式的显着改进。得到的相图和热力学性质与之前的实验数据具有良好的一致性，为设计多组分磁性功能材料铺平了道路。