LEAPS-MPS: Exploring New Materials for Efficient Waste-Heat Conversion

这项leap - mps奖支持计算研究和教育活动，旨在开发一种系统的方法来设计新的“热电”材料，这种材料可以通过热量产生电能。好的热电材料导电性好，但它们也应该是热的不良导体，同时实现这一组合是具有挑战性的。全球能源需求正在迅速增加，迫切需要关注寻找新材料，使清洁能源生产和保护的高效、环境友好和耐用技术成为可能。今天，不可再生能源产生的能源中有60%以上成为废热，这些废热可以通过热电技术清除。这些技术的进步需要设计和发现新的高性能热电材料。在这个项目中，PI和她的团队将使用最先进的计算方法来寻找新的热电材料，在这种材料中，热量和电子传输可以有效地相互解耦，从而在材料保持隔热的同时有效地发电。该奖项还支持在计算材料科学方面的本科生和硕士生的培训。PI将与凯特林大学（Kettering University）的多个项目合作，接触到代表性不足的少数族裔以及K-12学生，并招募他们参与该项目。该leap - mps奖支持计算研究和教育活动，旨在开发设计新型高性能热电材料的系统方法。热电技术的进步取决于通过使用新方法设计新材料来高效识别新材料，以最大限度地减少不同特征（如导电性、导热性和塞贝克系数）之间的强烈相互依赖性。这些包括大型数据集筛选和先进的热力学、电子和结构性质调查。利用高通量密度泛函理论计算和簇展开方法，PI和她的团队将研究是否可以发现基于拓扑材料的自组装纳米结构，从而允许电子和声子输运去耦以提高热电效率。主要的想法是寻找合适的匹配材料，在纳米结构和母材料之间具有小的能量势垒和晶格连续性，这将有助于保持高载流子迁移率，同时散射声子以提高热电性能。该奖项还支持在计算材料科学方面的本科生和硕士生的培训。PI将与凯特林大学（Kettering University）的多个项目合作，接触到代表性不足的少数族裔以及K-12学生，并招募他们参与该项目。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

NONTECHNICAL SUMMARYThis LEAPS-MPS award supports computational research and education activities with an aim to develop a systematic approach for designing new "thermoelectric" materials, which can create electricity from heat. Good thermoelectric materials conduct electricity well, but they should also be poor conductors of heat, a combination which is challenging to achieve simultaneously. The global energy need is increasing rapidly, and searching for new materials to enable efficient, environment-friendly, and durable technologies for clean energy production and conservation requires urgent attention. Today, more than 60% of the energy generated by nonrenewable sources becomes waste heat, which can be scavenged with thermoelectric technology. Advancement in such technologies requires the design and discovery of new high-performance thermoelectric materials. In this project, the PI and her team will use state-of-the-art computational methods to search for new thermoelectric materials, in which heat and electronic transport can effectively be decoupled from each other to enable efficient generation of electricity while the material remains thermally insulating. This award also supports the training of undergraduate and master's students in computational materials science. The PI will partner with various programs at Kettering University to reach out to underrepresented minority as well as K-12 students and recruit them to work on the project.TECHNICAL SUMMARYThis LEAPS-MPS award supports computational research and education activities with an aim to develop a systematic approach for designing new high-performance thermoelectric materials. Advancement in thermoelectric technology depends on identifying new materials with high efficiency by using novel approaches to design new materials to minimize strong interdependency between different features, such as electrical conductivity, thermal conductivity, and Seebeck coefficient. These include large dataset screening and advanced thermodynamic, electronic, and structural property investigations. Using high-throughput density functional theory calculations and cluster expansion methods, the PI and her team will investigate whether self-assembled nanostructures based on topological materials can be found that would allow electron and phonon transport decoupling to improve thermoelectric efficiency. The main idea is to find appropriate matching materials with a small energy barrier and lattice continuity between the nanostructure and the parent material, which would help in retaining high carrier mobility while scattering phonons to enhance thermoelectric performance. This award also supports the training of undergraduate and master's students in computational materials science. The PI will partner with various programs at Kettering University to reach out to underrepresented minority as well as K-12 students and recruit them to work on the project.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.