Abstract A thermodynamic description of the Fe-Te system modeled via the Calphad method is proposed, based on data published in a preceding publication Part I: Experimental study, and that available in literature. End-member formation energies for the phases β , β ' , δ , δ ' and e , as well as lattice stabilities of FCC and BCC tellurium, have been evaluated via DFT and used in the numerical optimization. The final Gibbs energy models fit thermodynamic and phase diagram data well, and inconsistencies are discussed. The thermodynamic description is then used to evaluate Gibbs energy of formation for selected Fe-Te compounds of interest for the modeling of internal corrosion of stainless steel fuel pin cladding during operation of Liquid Metal-cooled Fast Reactors (LMFR).

中文翻译：

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Fe-Te 系统的热力学评估。第二部分：热力学建模

摘要 根据先前出版物第 I 部分：实验研究中发表的数据和文献中的数据，提出了通过 Calphad 方法建模的 Fe-Te 系统的热力学描述。β、β'、δ、δ' 和 e 相的端元形成能以及 FCC 和 BCC 碲的晶格稳定性已通过 DFT 进行评估，并用于数值优化。最终的 Gibbs 能量模型很好地拟合了热力学和相图数据，并讨论了不一致之处。然后使用热力学描述来评估所选 Fe-Te 化合物的吉布斯形成能，以模拟液态金属冷却快堆 (LMFR) 运行期间不锈钢燃料棒包壳的内部腐蚀。