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

LEAPS-MPS：探索高效废热转化的新材料

• 批准号: 2316831
• 负责人: Demet Usanmaz
• 金额: $ 25万
• 依托单位: Kettering University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-07-01 至 2025-06-30
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2316831&HistoricalAwards=false
• 关键词: LEAPS; MPS; Exploring; New; Materials

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.

非技术摘要这一飞跃-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，从而可以通过热量产生电力。良好的热电材料很好地传导电力，但它们也应该是较差的热量，这是同时实现的具有挑战性的组合。全球能源需求正在迅速增加，并寻找新材料以实现有效，环境友好和耐用的技术来清洁能源生产和保护需要紧急关注。如今，不可再生来源产生的能源中有60％以上是废热，可以用热电技术清除。此类技术的进步需要设计和发现新的高性能热电材料。在该项目中，PI和她的团队将使用最先进的计算方法来搜索新的热电材料，其中热量和电子传输可以有效地彼此解耦，以便在材料保留的同时有效地发电热绝缘。该奖项还支持对计算材料科学领域的本科生和硕士学生的培训。 PI将与Kettering University的各种课程合作，与代表性不足的少数群体以及K-12学生接触并招募他们从事该项目。TechnicalThisrarythicarythishialthis thisthis Leaps-MPS奖支持计算研究和教育活动，旨在开发一个设计新的高性能热电材料的系统方法。热电学技术的进步取决于通过使用新型方法设计新材料来最大程度地减少不同特征之间的强相互依赖性，例如电导率，导热率和SeeBeck系数，以最大程度地相互依赖。其中包括大型数据集筛选和高级热力学，电子和结构性特性研究。 PI和她的团队使用高通量密度的功能理论计算和群集扩展方法，将研究是否可以根据拓扑材料进行自组装的纳米结构，从而允许电子和声子传输解耦以提高热电效率。主要思想是在纳米结构和母体材料之间找到具有较小的能屏障和晶格连续性的适当匹配材料，这将有助于保留高载体迁移率，同时散射声子以增强热电性能。该奖项还支持对计算材料科学领域的本科生和硕士学生的培训。 PI将与Kettering University的各种课程合作，与代表性不足的少数群体以及K-12学生接触并招募他们从事该项目。该奖项反映了NSF的法定任务，并被认为是通过基金会的评估值得支持的。智力优点和更广泛的影响审查标准。