EAGER: Exploratory Research in Automated Computational Analysis of Inorganic Materials Libraries

组合材料科学代表了一种潜在的强大的方法来识别新的和意想不到的材料。这涉及到快速、高通量地合成、测量和分析大量不同的材料。要了解材料的功能行为，需要对结构-性质关系进行表征。晶体结构信息可以通过X射线衍射研究获得。一个尚未解决的挑战是开发用于识别独特的衍射图案的自动化技术，并将所得到的图案聚集成与具有不同材料复合结构的区域相对应的连续相场。智力价值：这个探索性项目旨在确定一种独特的跨学科方法的可行性，涉及一个由材料科学家和计算机科学家组成的团队，以应对复合材料结构(晶相)识别的挑战。具体地说，PI建议从原始实验数据中提取关键的衍射图特征，作为开发用于识别晶相的计算方法的第一步。更广泛的影响：如果该项目成功，将确定在总体方法方面迈出关键的第一步的可行性，以显著加快总体材料科学发现进程，特别是为下一代燃料电池技术寻找新材料。该项目汇集了教职员工和学生，提供材料科学、工程学和计算机科学方面的培训。

Combinatorial Materials Science represents a potentially powerful approach to identifying new and unexpected materials. This involves the rapid, high-throughput synthesis, measurement, and analysis of a large number of different materials. Understanding the functional behavior of the materials requires a characterization of the structure-property relations. Crystalline structure information can be obtained through X-ray diffraction studies. An unsolved challenge is to develop automated techniques for identification of unique diffraction patterns and to cluster the resulting patterns into contiguous phase fields corresponding to regions with different material composite structures. Intellectual Merit: This exploratory project is aimed at establishing the feasibility of a unique interdisciplinary approach, involving a team of materials scientists and computer scientists, to address the challenge of structure (crystalline phase) identification of the composite materials. Specifically, the PIs propose to extract the key diffraction pattern features from the raw experimental data as a first step towards the development of computational methods for the identification of crystalline phases. Broader Impacts: The project, if successful, will establish the feasibility of a key first step in an overall methodology to significantly speed the materials scientific discovery process in general, and in the search for new materials for the next generation fuel-cell technology in particular. The project brings together faculty and students, providing training in materials science, engineering, and computer science.