DMREF/Collaborative Research: Computationally Driven Targeting of Advanced Thermoelectric Materials

* 技术摘要 * 热电材料的发现是限制热电发电机广泛用于能量收集的关键瓶颈。 迄今为止，由于必须同时满足的众多相互冲突的性质要求，对此类材料的搜索一直具有挑战性。拟议的研究通过对材料的高通量搜索来解决这些挑战，这是由大规模计算的持续改进和适合高通量计算的热电性能指标的开发实现的。 电子结构和多数载流子输运性质的高精度测量将用于验证计算的描述符。为了支持这些努力，将开发理论预测热电材料的快速实验验证方法。对所得实验/理论性质数据库的即时数据挖掘将产生指向新目标材料的材料性质关系。 由此产生的技术和软件工具将有详细的记录，并开放供查阅。由此产生的属性数据库将作为热电材料长期中央开放存储库的种子。 该研究计划为热电材料研究中新的计算驱动范式奠定了基础。非技术摘要 * 先进热电材料的发展可能会对国家的能源组合产生深远的影响。太阳能热电发电机和废热回收可以提供我们电力需求的很大一部分。 该计划将导致开发和传播实现新热电材料的变革性方法，该方法可以扩展到其他材料子学科。 高通量的已知地球丰富的化合物的电子结构计算将提供关键的描述符，以确定新的材料。这些计算的准确性将通过实验测量不断得到检验。 自适应数据挖掘将用于提取结构-性能趋势，并有机地增长材料数据库。 在这样做的过程中，新一代的学生（社区学院，本科，研究生，博士后）将接受培训，这是熟悉的理论和实验方法，以科学沉浸在一个完全集成的研究计划。 这一努力超出了研究小组的核心学生，通过研讨会重点关注热电材料的综合理论/实验方法，并在“大数据”环境中工作。 一套K-12和社区大学外展计划的目标是在STEM中招募代表性不足的群体。 这些创新项目包括教师培训模块、课后项目和社区大学学生的暑期研究机会。该奖项由材料研究部（DMR）、数学科学部（DMS）和计算机与网络系统部（CNS）支持。

****Technical Abstract****The discovery of thermoelectric materials is the critical bottleneck limiting the widespread use of thermoelectric generators for energy harvesting. To date, the search for such materials has been challenging due to the multitude of conflicting property requirements that must be simultaneously satisfied. The proposed research addresses these challenges through a high-throughput search for materials, enabled by the continued improvements in large-scale computing and the development of a thermoelectric performance metric suitable for high-throughput calculations. High accuracy measurements of electronic structure and majority carrier transport properties will be used to validate the calculated descriptors. In support of these efforts, rapid experimental validation approaches for theory-predicted thermoelectric materials will be developed. On-the-fly data mining of the resulting experimental/theoretical property database will yield material-property relationships pointing to new target materials. The resulting techniques and software tools will be well-documented and open-access. The resulting property database will serve as the seed for a long-term central, open repository for thermoelectric materials. This research program lays the groundwork for a new, computationally driven, paradigm in thermoelectric material research.****Non-Technical Abstract****The development of advanced thermoelectric materials could have a profound impact on the nation's energy portfolio. Solar thermoelectric generators and waste heat recovery could provide a significant fraction of our electricity needs. This program will lead to the development and dissemination of a transformative methodology for the realization of new thermoelectric materials, which can be extended to other materials sub-disciplines. High throughput electronic structure calculations of known earth-abundant compounds will provide the critical descriptors to identify new materials. The veracity of these calculations will be continuously tested through experimental measurements. Adaptive data mining will be used to extract structure-property trends and organically grow the material database. In doing so, a new generation of students (community college, undergraduate, graduate, post-doc) will be trained, which are conversant with both theoretical and experimental approaches to science by immersing them in a fully integrated research program. This effort extends beyond the core students in the research group through workshops focused on integrated theory/experiment approaches to thermoelectric materials and working in a "big-data" environment. A suite of K-12 and community college outreach programs targets the recruitment of underrepresented groups in STEM. These innovative programs include teacher training modules, after school programs, and summer research opportunities for community college students.This award is supported by the Divisions of Materials Research (DMR), of Mathematical Sciences (DMS), and of Computer and Network Systems (CNS).