DMREF/GOALI: High Efficiency Hierarchical Thermoelectric Composites by Multiscale Materials Design and Development

DMREF/GOALI：通过多尺度材料设计和开发实现高效分层热电复合材料

• 批准号: 1235535
• 负责人: Jihui Yang
• 金额: $ 90万
• 依托单位: University of Washington
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-09-15 至 2016-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1235535&HistoricalAwards=false
• 关键词: DMREF; GOALI; Efficiency; Hierarchical; Thermoelectric

The objective of this proposal is to develop high efficiency thermoelectric composites. We propose a new hierarchical multiscale strategy to develop high efficiency thermoelectric composites that build upon atomistic-nano-continuum computation guided material design; interfacial modification techniques; bulk functional gradient approaches; and nano-to-continuum characterization methodologies that are being developed at the University of Washington and at the General Motors R&D Center. We will apply these methodologies to solve critical problems of designing and developing high efficiency thermoelectric composites. There are three main tasks: 1. determining the optimized atomistic composition, molecular surface modification, and macroscopic morphology with first-principles, perturbation theory, and continuum modeling; 2. synthesizing bulk thermoelectric composites containing nano-scale grain with surface modifications and macroscopic functional gradients; and 3. characterizing electron and phonon transport from the molecular to the macro-scale. These tasks extend existing modeling and experimental capabilities, provide new understanding of interfacial and functional gradient electron and phonon scattering mechanisms, and directly interface with industrial development of thermoelectric waste heat recovery technology for improved fuel economy. Hierarchical multiscale composites are chosen for their potential to have the greatest impact on understanding nano-to-macro electron and phonon transport on thermoelectric properties of materials as well as their industrial development. Connecting fundamental electronic structure studies of alloys and interfaces at the atomistic scale and bridging this to continuum modeling for new materials design; coupling with materials synthesis and characterization for validation; and direct incorporation in industrial usage is a potentially transformative concept in materials science and engineering. It offers the promise to move beyond the existing trial-and-error approaches, and the combined talents of the academic-industrial collaboration with GOALI are uniquely positioned to meet this challenge. The long-term impact of this project is a reduction in global energy demands through increased efficiency and reduction in U.S. dependency on foreign energy sources without compromising safety in the transportation industry, as well as many other industrial sectors. GOALI?s direct industrial partnership accelerates the assimilation of basic science research into industrial practice. Besides the indicated long-term societal benefits, a key component of this proposal is the education of students and postdocs for the twenty-first century workforce and efforts to increase diversity in science and engineering, as well as outreach to K12 schools. GOALI also involves students directly in connecting science to industrial technology development.

该提案的目标是开发高效热电复合材料。 我们提出了一种新的分层多尺度策略来开发基于原子纳米连续介质计算引导材料设计的高效热电复合材料；界面改性技术；体函数梯度方法；华盛顿大学和通用汽车研发中心正在开发纳米到连续介质表征方法。我们将应用这些方法来解决设计和开发高效热电复合材料的关键问题。 主要任务有3个：1.利用第一性原理、微扰理论和连续介质建模确定优化的原子组成、分子表面修饰和宏观形貌； 2. 合成含有表面修饰和宏观功能梯度的纳米级颗粒的块体热电复合材料； 3.表征从分子到宏观尺度的电子和声子传输。 这些任务扩展了现有的建模和实验能力，提供了对界面和功能梯度电子和声子散射机制的新理解，并直接与热电废热回收技术的工业发展相结合，以提高燃料经济性。选择分层多尺度复合材料是因为它们对理解纳米到宏观电子和声子传输对材料热电性能及其工业发展产生最大影响的潜力。 将原子尺度上合金和界面的基本电子结构研究联系起来，并将其与新材料设计的连续介质建模联系起来；与材料合成和表征相结合进行验证；直接纳入工业用途是材料科学和工程中一个潜在的变革概念。 它有望超越现有的试错方法，并且与 GOALI 的学术与工业合作的联合人才拥有独特的优势来应对这一挑战。 该项目的长期影响是通过提高效率和减少美国对外国能源的依赖来减少全球能源需求，同时不影响运输行业以及许多其他工业部门的安全。 GOALI 的直接工业合作伙伴关系加速了基础科学研究与工业实践的融合。 除了所指出的长期社会效益外，该提案的一个关键组成部分是对二十一世纪劳动力的学生和博士后的教育，以及增加科学和工程多样性的努力，以及对 K12 学校的推广。 GOALI 还让学生直接参与科学与工业技术发展的联系。