用于热电应用的热稳定ZrHfCoNiSnSb半海斯勒合金:一个理论预测
1Department of Physics, Indian Institute of Science Education and Research, Pune, Maharashtra 411008, India. rajeev.ranjan@students.iiserpune.ac.in.
Physical chemistry chemical physics : PCCP
|July 10, 2025
概括
我们提出一种新的混合半海斯勒合金,ZrHfCoNiSnSb,用于高温热电应用. 与其母化合物相比,这种合金具有显著降低的导热率和27%的优点 (ZT) 值.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 热力学是一种热力学.
背景情况:
- 半斯勒 (HH) 合金由于其优异的稳定性,对高温热电材料具有前景.
- 在HH合金中,高晶格导热率阻碍了它们的热电性能.
- 通过合金混合引入质量障碍可以降低导热率.
研究的目的:
- 通过计算提出一种新的混合HH合金,ZrHfCoNiSnSb.
- 研究拟议合金的热力学稳定性和热电特性.
- 评估ZrHfCoNiSnSb作为一种改进的热电材料的潜力.
主要方法:
- 使用了计算材料科学工具.
- 为了评估热力学稳定性,进行了吉布斯自由能量计算.
- 计算了电子带结构和格子导热率.
主要成果:
- 拟议的ZrHfCoNiSnSb合金具有0.61 eV带间隙的动态稳定性.
- 计算的室温晶格导热率为5.40 W m-1 K-1,低于母化合物.
- 在1100K时,n型航母的峰值值值 (ZT) 预计为1.00,增长27%.
结论:
- 由于配置,ZrHfCoNiSnSb合金表现出增强的热力学稳定性.
- 合金表现出显著降低的晶格导热率,改善了热电潜力.
- 这种新型材料为高温热电能转换提供了一个有前途的途径.
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