MRI: Acquisition of a Dual Transmission X-ray Diffractometer (DTXRD) for Studying the Local and Bulk Structure of Soft and Hard Materials under In situ and Operando Conditions

这项重大研究仪器（MRI）奖支持购买双透射X射线衍射仪（DTXRD），使研究人员能够研究材料如何形成，原子如何排列，以及如何操纵和设计。这些亚纳米（十亿分之一米）构建块的排列决定了材料在不同环境中的特性和行为。因此，了解它们的结构是材料发现和设计的强大工具，可以解锁下一代电池，传感器，磁铁，电子产品，催化剂，聚合物和量子材料。该仪器使亚利桑那州立大学（ASU）的研究人员受益于广泛的学科（化学、生物化学、地球/行星和材料科学、物理、机械、化学和电气工程）。DTXRD进一步实现了对原子的局部和远程排列如何响应外部参数（不同温度，气体，电气/电化学场）的基本见解，并揭示了新材料的合成形成机制。因此，该仪器允许进行关键材料研究，这是创新的关键，并导致未来的技术发展。这不仅对多个学科产生了影响，而且还超越了美国范围内的学术机构，包括学生研究机会有限的大学和工业合作伙伴。DTXRD通过实践培训和研究活动，以及晶体学和材料合成的在线课程，为学生提供独特而强大的学习体验，创造了丰富从能源和信息技术到包装和废物管理等许多不同工业部门的劳动力。此外，以研讨会，讲座和可访问的社交媒体内容形式的公共宣传促进了材料科学的广泛领域，并促进了科学传播和网络。DTXRD结合了两个独立且可同时操作的系统，以实现：（i）在透射几何中用铜（Cu）或钼（Mo）辐射进行X射线衍射测量（最大限度地提高数据质量，特别是对于分层和2D材料），（非常适合空气敏感化合物）并以自动化方式（最多30个样本），和（ii）使用高能的总散射实验和对分布函数分析（银（Ag）辐射）的局部结构信息的结晶以及低和非结晶物种，包括一个反应室和可变温度的能力（40 - 1,800 K和气体气氛）。高能量辐射还使得能够对具有硬币和软包电池座的电化学装置进行操作性透射衍射测量。DTXRD用于三个主要领域的研究项目：（1）了解局部结构，并为层状，低结晶，非结晶或无定形和低维材料开发新的合成反应途径;（2）对可再生能源/催化应用材料的机理理解;（3）在量子科学和工程中发现新的量子相。这些广泛研究领域的总体目标是深入了解不同物种的结构（从固态电池和磁性材料到矿物质和有机物/聚合物），它们的形成机制以及它们对外部刺激的反应（包括潜在的降解和失效）。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

This Major Research Instrumentation (MRI) award supports the acquisition of a dual transmission X-ray diffractometer (DTXRD) that allows researchers to study how materials form, how their atoms are arranged, and how they can be manipulated and engineered. The arrangement of these sub-nanometer ( 1 billionth of a meter) building blocks determines the materials properties and behavior in varying environments. Consequentially, understanding their structure is a powerful tool for materials discovery and design to unlock next-generation batteries, sensors, magnets, electronics, catalysts, polymers, and quantum materials. The instrument benefits researchers across a wide range of disciplines (chemistry, biochemistry, earth/planetary and materials science, physics, mechanical, chemical, and electrical engineering) at Arizona State University (ASU). The DTXRD further enables fundamental insights into how the local and long-range arrangement of atoms evolve in response to external parameters (different temperatures, gas, electrical/electrochemical fields) and reveals synthetic formation mechanisms of novel materials. Hence, the instrument allows for crucial materials research that is key for innovation and leads to future technology development. This has an impact not only across multiple disciplines but also transcending further to US-wide academic institutions, including universities with limited research opportunities for students, and industrial partners. The DTXRD provides a unique and powerful learning experience for students through hands-on training and research activities, as well as online courses on crystallography and materials synthesis, creating a workforce that enriches many different industrial sectors ranging from energy and information technology to packaging and waste management. Additionally, public outreach in the form of workshops, lectures, and accessible social media content promote the broad area of materials science and facilitate science communication and networking. The DTXRD combines two independent and simultaneously operable systems to enable: (i) X-ray diffraction measurements with copper (Cu) or molybdenum (Mo) radiation in transmission geometry (maximizing data quality, especially for layered and 2D materials) that can be performed in capillaries (ideal for air-sensitive compounds) and in an automated way (up to 30 samples), and (ii) Total scattering experiments and pair distribution function analysis using high energy (silver (Ag) radiation) for local structure information of crystalline as well as low- and non-crystalline species, including a reaction chamber and variable temperature capabilities (40 - 1,800 K and gas atmosphere). The high energy radiation also enables operando transmission diffraction measurements of electrochemical devices with coin and pouch cell holders. The DTXRD is used for research projects in three general areas: (1) Understanding the local structure and developing new synthetic reaction pathways for layered, low crystalline, non-crystalline or amorphous, and low-dimensional materials; (2) Mechanistic understanding of materials for renewable energy/catalysis applications; (3) Discovery of new quantum phases in quantum sciences and engineering. The overarching goal within these broad research fields is to develop a deep understanding of the structure of diverse species (ranging from solid-state battery and magnetic materials to minerals and organics/polymers), their formation mechanisms, and their behavior in response to external stimuli (including their potential degradation and failure). This knowledge is crucial for the understanding and design of next generation materials for electrochemical energy, semiconductor, catalysis, and quantum computing applications.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.