UNS: High performance tetrahedrite thermoelectric materials: An integrated experimental and computational approach

CBET-1507789PI：莫雷利，唐纳德·T。热电材料能够将热转换为电压，或将电压转换为热。这些材料可用于发电、燃烧过程中的余热捕获和冷却应用。该项目包括四面体矿物的实验和原子模拟，这些矿物已显示出作为特别有效的热电材料的前景。此外，与其他加入稀有或有毒元素以实现热电效率的半导体热电材料相比，四面体矿族矿物在地球上含量丰富，对环境无害。该项目的成果将被纳入一个名为《材料中的原子》的3D网络教育和推广项目中，并被纳入一份面向中小学生的科学通讯中。该项目将确定富铜四面体中原子、电子密度和热电之间的联系。研究将集中在金属离子掺杂对铜位的影响，富铜四面体中的离子迁移率和离子迁移，以及等电子取代对阴离子位的影响。该项目将使用X射线和中子散射技术来提供结构信息，洞察原子位移和扩散以及电子密度特征。结果将与热电性能测量和原子模拟研究相结合，以开发材料的原子和电子结构与热电性能之间的定量关系。增强的热电性能可以对不同工业过程中的能源使用效率产生很大影响。

CBET - 1507789PI: Morelli, Donald T.Thermoelectric materials are capable of converting heat into an electrical voltage or an electrical voltage into heat. These materials can be used for power generation, for capturing waste heat in combustion processes, and for cooling applications. This project comprises experiments and atomistic modeling of tetrahedrite minerals, which have shown promise as especially efficient thermoelectric materials. In addition, the tetrahedrite family of minerals is abundant on earth and environmentally benign compared with other semiconductor thermoelectrics, which incorporate rare or toxic elements to achieve thermoelectric efficiency. Results from the project will be incorporated into a web-based education and outreach program called Atoms in Materials in 3D and into a science newsletter for elementary and middle school students.This project will identify connections between atomic and electron density and thermoelectricity in copper-rich tetrahedrites. Research will focus on the influence of doping of metal ions on the copper site, ionic mobility and ion migration in copper-rich tetrahedrites and effects of isoelectron substitution on the anion site. The project will use x-ray and neutron scatter techniques to provide structural information, insight into atomic displacement and diffusion, and electron density characteristics. Results will be combined with thermoelectric property measurements and atomistic simulation studies to develop quantitative relationships between atomic and electronic structure and thermoelectric properties of the materials. Enhanced thermoelectric performance can have a strong influence on the efficiency of energy usage in diverse industrial processes.