Pressure-Induced Enhancement of Thermoelectric Figure of Merit and Structural Phase Transition in TiNiSn,The Journal of Physical Chemistry Letters

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Pressure-Induced Enhancement of Thermoelectric Figure of Merit and Structural Phase Transition in TiNiSn
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2021-01-20 , DOI: 10.1021/acs.jpclett.0c03609
Jason L. Baker ₁ , Changyong Park ₂ , Curtis Kenney-Benson ₂ , Vineet Kumar Sharma ₃ , V. Kanchana ₃ , G. Vaitheeswaran ₄ , Chris J. Pickard ₅ , Andrew Cornelius ₆ , Nenad Velisavljevic _{2,

7} , Ravhi S. Kumar _{6,

8}

Affiliation

Half-Heusler thermoelectric materials are potential candidates for high thermoelectric efficiency. We report high-pressure thermoelectric and structural property measurements, density functional theory calculations on the half-Heusler material TiNiSn, and an increase of 15% in the relative dimensionless figure of merit, ZT, around 3 GPa. Thermal and electrical properties were measured utilizing a specialized sample cell assembly designed for the Paris–Edinburgh large-volume press to a maximum pressure of 3.5 GPa. High-pressure structural measurements performed up to 50 GPa in a diamond-anvil cell indicated the emergence of a new high-pressure phase around 20 GPa. A first-principles structure search performed using an ab initio random structure search approach identified the high-pressure phase as an orthorhombic type, in good agreement with the experimental results.

中文翻译：

TiNiSn的压力诱导热电性能因数提高和结构相变

Half-Heusler热电材料是实现高热电效率的潜在候选材料。我们报告了高压热电和结构性能测量，半霍斯勒材料TiNiSn的密度泛函理论计算，以及相对无量纲因数ZT约15 GPa增长了15％。使用专门为Paris-Edinburgh大容量压力机设计的最大为3.5 GPa压力的特殊样品池组件来测量热和电性能。在金刚石-砧室中进行了高达50 GPa的高压结构测量，表明出现了20 GPa附近的新高压相。使用从头算随机结构搜索方法进行的第一原理结构搜索将高压相识别为正交晶型，

更新日期：2021-01-28

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