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

LEAPS-MPS奖项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，这种材料可以从热量中产生电力。良好的热电材料导电良好，但它们也应该是热的不良导体，同时实现这一组合具有挑战性。全球能源需求正在迅速增长，寻找新材料以实现高效，环保和耐用的清洁能源生产和保护技术需要迫切关注。今天，不可再生能源产生的60%以上的能量变成了废热，可以通过热电技术进行回收。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，其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实现高效发电。该奖项还支持在计算材料科学的本科生和硕士生的培训。PI将与凯特林大学的各种项目合作，接触到代表性不足的少数民族以及K-12学生，并招募他们参与该项目。技术总结该LEAPS-MPS奖项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来设计新材料以最小化不同特征（例如电导率、热导率和塞贝克系数）之间的强相互依赖性来识别具有高效率的新材料。这些包括大数据集筛选和先进的热力学，电子和结构性质的调查。使用高通量密度泛函理论计算和簇扩展方法，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传输解耦以提高热电效率。其主要思想是找到合适的匹配材料，在纳米结构和母体材料之间具有小的能垒和晶格连续性，这将有助于保持高载流子迁移率，同时散射声子以增强热电性能。该奖项还支持在计算材料科学的本科生和硕士生的培训。PI将与凯特林大学的各种项目合作，接触代表性不足的少数民族以及K-12学生，并招募他们参与该项目。该奖项反映了NSF的法定使命，并通过使用基金会的智力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.