对具有化学结合特征的潜在铁基半Heusler热电材料的数据驱动方法
Xue Nan1, Kei Hayashi1, Zhicheng Huang1
1Department of Applied Physics, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan.
Science advances
|June 27, 2025
概括
探索半海斯勒化合物中的化学结合揭示了强大的Y-Z结合与优越的机械和热电性质相关. -铁-表现出卓越的性能,加速了先进的热电材料的发现.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 计算化学的计算化学
背景情况:
- 化学结合显著影响材料特性,指导高性能材料的发现.
- 半豪斯勒 (HH) 化合物表现出复杂的结合,具有共价和离子特征,影响机械和热电行为.
研究的目的:
- 用数据驱动的方法识别有前途的HH化合物.
- 探索HH化合物中的粘合特征和功能性质之间的相关性.
- 为了加快对潜在的热电材料的选.
主要方法:
- 在数据驱动分析中使用了第一原则计算.
- 电子结构和轨道解析的结合分析被用来解释化学结合.
- 研究了结构与财产的相关性.
主要成果:
- 增强的Y-Z结合与增加的散装模量 (B),更大的格鲁尼森参数和改进的功率因子相关.
- 铁表现出极好的散体模量 (162.4 GPa) 和低晶格导热率 (~7.7 W/m·K).
- -铁-在526K达到~0.52的功效值,在没有纳米结构的情况下,-铁-的性能超过了~80.8%.
结论:
- 化学结合特征为结构与属性关系提供了深入的见解.
- 了解粘合对于加速发现高性能热电材料至关重要.
- 数据驱动的方法有效地选HH化合物,以获得卓越的功能性质.
更多相关视频
12:02Determination of Thermodynamic Properties of Alkaline Earth-liquid Metal Alloys Using the Electromotive Force Technique
Published on: November 3, 2017
13.3K
04:09Demonstrating the Simplicity and In Situ Temperature Monitoring of the Mechanochemical Synthesis of Metal Chalcogenides Suitable for Thermoelectrics
Published on: August 30, 2024
446
相关概念视频
02:32Bonding in Metals
48.2K
Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”.
48.2K
01:30Ladder Diagrams: Redox Equilibria
535
Ladder diagrams are useful tools for understanding redox equilibrium reactions, especially the effects of concentration changes on the electrochemical potential of the reaction. The vertical axis in the redox ladder diagrams represents the electrochemical potential, E. The area of predominance is demarcated using the Nernst equation.
Consider the Fe3+/Fe2+ half-reaction, which has a standard-state potential of +0.771 V. At potentials more positive than +0.771 V, Fe3+ predominates, whereas Fe2+...
Consider the Fe3+/Fe2+ half-reaction, which has a standard-state potential of +0.771 V. At potentials more positive than +0.771 V, Fe3+ predominates, whereas Fe2+...
535
03:02Standard Electrode Potentials
45.1K
On comparing the reactivity of silver and lead, it is observed that the two ionic species, Ag+ (aq) and Pb2+ (aq), show a difference in their redox reactivity towards copper: the silver ion undergoes spontaneous reduction, while the lead ion does not. This relative redox activity can be easily quantified in electrochemical cells by a property called cell potential. This property is commonly known as cell voltage in electrochemistry, and it is a measure of the energy which accompanies the charge...
45.1K