Collaborative Research: DMREF: Accelerated Data-Driven Discovery of Ion-Conducting Materials

非技术摘要具有快速离子传导能力的氧化物是电池和固体氧化物燃料电池等广泛应用的关键组成部分，这些应用是社会采用可再生能源技术所必需的。然而，离子导电陶瓷的研究和开发进展缓慢，耗时的合成和烧结成为新材料发现的瓶颈。项目团队将利用其超高温合成技术，可在约10秒内快速烧结氧化物材料，并结合计算建模和高通量测量，加速新型氧化物材料的发现和设计。集成的闭环框架将在传统发现时间的一小部分内推进材料设计和发现的通用范例。通过该项目，将发现新型钠离子导电材料，可用于钠电池，作为锂离子电池的经济、环保、可持续的替代品，用于可再生能源存储。此外，该项目将利用跨学科研究计划，为不同群体的研究生、本科生、K-12 学生和代表性不足的少数群体创造独特的教育机会。技术摘要该项目将陶瓷的高温快速合成与第一原理数据驱动计算、高通量测量、材料表征和微观结构建模集成到闭环框架中，以显着加速使用钠离子导体作为模型系统的新型陶瓷氧化物材料的发现和设计。集成闭环方法将提出一种有效且通用的范例，该范例全面考虑材料设计和发现的成分、烧结、微观结构和性能之间复杂的相互依赖性，而所需时间仅为传统发现的一小部分。该项目将提高对多种氧化物材料的成分-烧结-微观结构-性能关系的理解，这对于指导新型氧化物的未来研究具有科学价值。教育和推广活动将与拟议的研究活动一起制定和开展。本着材料基因组计划 (MGI) 的精神，教育和推广工作将强调数据驱动的闭环材料设计的独特组成部分，作为下一代 MGI 员工的基本培训。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

NON-TECHNICAL SUMMARYOxides with fast ion-conduction are crucial components for a wide range of applications including batteries and solid-oxide fuel cells, which are needed for societal adoption of renewable energy technologies. However, progress in the research and development of ion-conducting ceramics has been sluggish, as time-consuming synthesis and sintering act as a bottleneck to new materials discovery. The project team will leverage their ultra-high-temperature synthesis technique that can rapidly sinter oxide materials in about 10 seconds, integrated with computational modeling and high-throughput measurements, to accelerate the discovery and design of novel oxide materials. The integrated closed-loop framework will advance a general paradigm for materials design and discovery in a fraction of the time of conventional discovery. Through this project, novel sodium-ion conducting materials will be discovered, which can be used for sodium batteries as economic, environmental-friendly, and sustainable alternatives to lithium-ion batteries for renewable energy storage. In addition, this project will leverage the interdisciplinary research program to create unique educational opportunities for a diverse group of graduate, undergraduate, K-12 students, and under-represented minorities. TECHNICAL SUMMARYThis project will integrate high-temperature rapid synthesis of ceramics with first-principles data-driven computation, high-throughput measurements, materials characterization, and microstructural modeling into a closed-loop framework to significantly accelerate the discovery and design of new ceramic oxide materials using sodium-ion conductors as model systems. The integrated closed-loop approach will advance an effective and general paradigm that comprehensively considers the complex interdependence among composition, sintering, microstructure, and properties for materials design and discovery in a fraction of the time of conventional discovery. The project will lead to improved understanding of the composition-sintering-microstructure-property relationships for a wide range of oxide materials, which will be of scientific value for guiding future research of new oxides. Education and outreach activities will be developed and undertaken in conjunction with the proposed research activities. In the spirit of Materials Genome Initiative (MGI), the education and outreach efforts will emphasize the unique components of data-driven closed-loop materials design as essential training for the next-generation MGI workforce.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.