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

本课题的目标是开发高效热电复合材料。我们提出了一种基于原子-纳米连续介质计算指导材料设计的新型层次化多尺度热电复合材料开发策略；界面改性技术；体函数梯度法；以及华盛顿大学和通用汽车研发中心正在开发的纳米-连续体表征方法。我们将运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。主要有三个任务：1。利用第一性原理、微扰理论和连续体模型确定优化的原子组成、分子表面修饰和宏观形态；2. 具有表面修饰和宏观功能梯度的纳米级块状热电复合材料的合成和3。表征电子和声子从分子到宏观尺度的输运。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，并直接与热电余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的电子和声子输运对材料热电性能的影响以及它们的工业发展具有最大的潜力。在原子尺度上连接合金和界面的基本电子结构研究，并将其连接到新材料设计的连续体建模；耦合材料合成和表征验证；在材料科学和工程中，直接应用于工业应用是一个潜在的变革概念。它提供了超越现有的试错方法的承诺，并且与GOALI的学术-工业合作的综合人才具有独特的优势，可以应对这一挑战。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，同时不影响运输业以及许多其他工业部门的安全。GOALI吗?美国的直接产业伙伴关系加速了基础科学研究与产业实践的融合。除了表明的长期社会效益外，该提案的一个关键组成部分是为21世纪的劳动力培养学生和博士后，努力增加科学和工程领域的多样性，以及向K12学校推广。GOALI还让学生直接参与将科学与工业技术发展联系起来。

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.