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

该方案的目标是开发高效率的热电复合材料。我们提出了一种新的分级多尺度策略来开发高效热电复合材料，该策略建立在原子-纳米连续体计算指导的材料设计、界面修饰技术、整体功能梯度方法以及正在由华盛顿大学和通用汽车研发中心开发的纳米到连续体表征方法的基础上。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。主要包括三个方面的工作：1.用第一性原理、微扰理论和连续介质模型确定优化的原子组成、分子表面修饰和宏观形态；2.通过表面修饰和宏观功能梯度合成含纳米颗粒的体相热电复合材料；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，并直接与热电废热回收技术的工业开发对接，以提高燃料经济性。分层多尺度复合材料之所以被选中，是因为它们可能对理解纳米到宏观的电子和声子传输对材料的热电性能以及工业发展产生最大的影响。在原子尺度上将合金和界面的基本电子结构研究连接起来，并将其与新材料设计的连续介质建模相结合；与材料合成和表征相结合以进行验证；以及直接纳入工业应用，是材料科学和工程中一个潜在的变革性概念。它提供了超越现有试错方法的承诺，与Goali的学术-产业合作的组合人才处于独特的地位，以应对这一挑战。该项目的长期影响是通过提高能效和减少美国对外国能源的依赖来减少全球能源需求，而不会损害运输业和许多其他工业部门的安全。S直接产业伙伴关系加速了基础科学研究向产业实践的同化。除了所显示的长期社会效益外，这项建议的一个关键组成部分是对21世纪劳动力的学生和博士后的教育，努力增加科学和工程方面的多样性，以及扩大到K12学校。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.