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Thermodynamic modeling of the Te-X (X = Zr, Ce, Eu) systems
Calphad ( IF 2.4 ) Pub Date : 2021-06-11 , DOI: 10.1016/j.calphad.2021.102281
Chenchen Dong , Jiong Wang , Biao Hu , Longpeng Zhu , Qing Wu , Yong Du

Thermodynamic descriptions of the tellurium-zirconium (Te-Zr), tellurium-cerium (Te-Ce) and tellurium-europium (Te-Eu) systems have been carried out using the CALPHAD (CALculation of PHAse Diagrams) method based on the experimental phase equilibria data available in the literature and the enthalpies of formation calculated by first-principles calculations in the present work. The liquid phase was described by the substitutional solution model for the Te-Zr and Te-Eu systems while the associated solution model for the Te-Ce system with CeTe as associate. The intermetallics Zr3Te, ZrTe, Zr5Te4, ZrTe3, ZrTe5, CeTe, Ce4Te7, CeTe2, Ce2Te5, CeTe3, Eu4Te7 and Eu3Te7 were treated as stoichiometric compounds while Zr1+xTe2, Ce3-xTe4 and Eu1-xTe were modeled by the sublattice model Te1/3(Zr, Va)1/3(Zr, Te)1/3, (Ce, Va)3/7Te4/7 and (Eu, Va)0.5Te0.5, respectively, on the basis of their homogeneity ranges and crystal structures. A set of self-consistent thermodynamic parameters for the Te-X (X = Zr, Ce, Eu) systems was obtained. Comparisons between the calculated results and experimental data available in the literature show that most reliable experimental information can be satisfactorily accounted for by the present modeling.



中文翻译:

Te-X (X = Zr, Ce, Eu) 系统的热力学建模

已经使用 CALPHAD(PHAse 图的计算)方法基于实验阶段对碲-锆 (Te-Zr)、碲-铈 (Te-Ce) 和碲-铕 (Te-Eu) 系统进行了热力学描述文献中可用的平衡数据和本工作中通过第一性原理计算计算的生成焓。液相由 Te-Zr 和 Te-Eu 系统的替代溶液模型描述,而 Te-Ce 系统的相关溶液模型以 CeTe 为关联。金属间化合物 Zr 3 Te, ZrTe, Zr 5 Te 4 , ZrTe 3 , ZrTe 5 , CeTe, Ce 4 Te 7 , CeTe 2 , Ce2 Te 5、CeTe 3、Eu 4 Te 7和Eu 3 Te 7作为化学计量化合物处理,而Zr 1+ x Te 2、Ce 3- x Te 4和Eu 1- x Te 由亚晶格模型Te 1/建模3 (Zr, Va) 1/3 (Zr, Te) 1/3 , (Ce, Va) 3/7 Te 4/7和 (Eu, Va) 0.5 Te 0.5,分别基于它们的均匀性范围和晶体结构。获得了一组 Te-X (X = Zr, Ce, Eu) 系统的自洽热力学参数。计算结果与文献中可用的实验数据之间的比较表明,目前的建模可以令人满意地解释最可靠的实验信息。

更新日期:2021-06-11
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