Prediction of Sm- (Co, Cu, Fe, Zr) binary alloys’ thermodynamic parameters by improved miedema model

IF 1.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY
Zhi Zhu, Yikun Fang, Wei Wu, Bo Zhao, Jiashuo Zhang and Ming Lei
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Abstract

Currently, the original Miedema mixing enthalpy model yields calculation results that exhibit some discrepancies when compared to experimental data. Therefore, improving the precision of the Miedema model is essential to advance its development and application in developing samarium–cobalt permanent magnet alloys. To address this issue, the enthalpies of mixing for Sm–(Co, Cu, Fe, Zr) binary alloys were calculated using the modified model. In addition, the mixing enthalpy (ΔH), excess entropy (SE), excess Gibbs free energy (GE), component activity (α) and binary Gibbs free energy of Sm–Co and Sm–Fe were calculated. The results indicate that the improved Miedema model more accurately matches the experimental values. Sm– (Co, Fe, Cu) binary alloys tend to form intermetallic compounds easily, whereas Sm–Zr does not. The ΔH, SE and GE of Sm-(Co, Fe) are negative, and the activity of each component shows a considerable negative deviation from Raoult’s law in contrast to that of an ideal solution. In the range of 1550 ∼ 1620 K, the Gibbs free energy of SmCo5 and Sm2Co17 reactions is negative with the Sm2Co17 phase being thermodynamically more stable than the SmCo5 phase.
用改进的米德玛模型预测 Sm-(Co、Cu、Fe、Zr)二元合金的热力学参数
目前,原始的 Miedema 混合焓模型得出的计算结果与实验数据相比存在一些差异。因此,提高米德玛模型的精度对于推动其在钐钴永磁合金开发和应用中的发展至关重要。为了解决这个问题,我们使用修改后的模型计算了 Sm-(Co、Cu、Fe、Zr)二元合金的混合焓。此外,还计算了 Sm-Co 和 Sm-Fe 的混合焓 (ΔH)、过量熵 (SE)、过量吉布斯自由能 (GE)、组分活度 (α) 和二元吉布斯自由能。结果表明,改进的 Miedema 模型能更准确地匹配实验值。Sm-(Co、Fe、Cu)二元合金容易形成金属间化合物,而 Sm-Zr 则不然。Sm-(Co、Fe)的ΔH、SE 和 GE 均为负值,与理想溶液相比,每种成分的活性都与 Raoult 定律有相当大的负偏差。在 1550 ∼ 1620 K 的范围内,SmCo5 和 Sm2Co17 反应的吉布斯自由能均为负值,Sm2Co17 相比 SmCo5 相在热力学上更稳定。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Materials Research Express
Materials Research Express MATERIALS SCIENCE, MULTIDISCIPLINARY-
CiteScore
4.50
自引率
4.30%
发文量
640
审稿时长
12 weeks
期刊介绍: A broad, rapid peer-review journal publishing new experimental and theoretical research on the design, fabrication, properties and applications of all classes of materials.
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