DMREF:SusChEM:Collaborative Research: Design and Synthesis of Novel Magnetic Materials

非技术总结这一合作研究项目将为新型磁性材料的设计实施新的、变革性的战略，特别关注含有丰富地球和廉价元素的可持续材料。该项目将把强有力的实验努力与量子建模算法和软件、数据挖掘技术以及高性能硬件方面的最新理论进展结合起来，以实现其目标。磁铁在当代技术中发挥着至关重要的作用。它们是发电机、计算机硬盘驱动器、移动设备和所有电动马达的基本组件。由于它们在这类设备中的作用，我们的经济在很大程度上依赖于更好的磁性材料的创造。这项研究将集中于发现具有各向异性结构、高磁化强度、高居里温度、高自旋极化和高磁各向异性的新相。具有这些特性的材料将在超小型自旋电子器件、新的高密度数据存储方案和高能积永磁材料中有重要的应用。该项目更广泛的影响活动将涉及研究生教育，与私营部门保持联系，以及接触代表性不足的群体和中学生。特别制作的活动将包括爱丽丝漫游仙境，Nanocamp和STEM放学后，以及暑期实习生计划。在这项研究中创建的算法、代码和数据库将用于其他加速材料发现的工作。技术摘要磁性材料的技术设计和合成是一个艰巨的问题，特别是考虑到组成和结构的无数可能组合。这项研究将利用计算驱动的相图探索和材料结构预测，并结合实验，以确定具有理想性能的可持续的新型无稀土材料，用于磁性应用。一种新的与第一原理编码相结合的自适应遗传算法将用于结构和特性搜索。该算法将具有经典模拟的速度和效率，同时保持基于量子的模拟的准确性。同时进行的实验研究将涉及新的合成技术和一套全面的表征方法。在理论的指导下，非平衡过程将被用来产生丰富的(稳定的和亚稳定的)物质相，包括惰性气体冷凝技术，溅射和脉冲激光沉积方法来合成纳米级的团簇和粒子，以及从熔体中超快淬火来产生块体材料。将用X射线和中子衍射以及高分辨电子显微镜对这些材料相进行全面的结构表征；用磁化、X射线磁性圆二色等方法进行磁和电子结构研究。这些材料相的表征对于构建和理解实验相图是关键，这些实验相图将用于验证和验证理论工作，并为新材料的合成提供策略。

NON-TECHNICAL SUMMARYThis collaborative research project will implement new, transformative strategies for the design of novel magnetic materials, with special focus on sustainable materials containing earth-abundant and inexpensive elements. The project will couple a strong experimental effort with recent theoretical advances in quantum modeling algorithms and software, data-mining techniques, and high-performance hardware to accomplish its objectives. Magnets play a crucial role in contemporary technologies. They are essential components in generators, computer hard drives, mobile devices, and in all electric motors. Because of their role in such devices, our economy depends significantly on the creation of better magnetic materials. This research will focus on the discovery of new phases with anisotropic structures, high magnetization, high Curie temperatures, high spin polarization, and high magnetic anisotropy. Materials with these properties will have important applications in ultra-small spintronics devices, new high-density data-storage schemes, and high-energy-product permanent magnet materials. The broader impact activities of the project will involve graduate education, maintaining contact with the private sector, and outreach to underrepresented groups and middle school students. Specially crafted activities will include the Alice in Wonderland, Nanocamp and STEM after school, and summer intern programs. The algorithms, code, and databases created in this research will be made available to other accelerated materials discovery efforts.TECHNICAL SUMMARYThe technical design and synthesis of magnetic materials is a formidable problem, especially so given the myriad of possible combinations of composition and structure. This research will use computationally driven phase diagram explorations and materials structure prediction coupled with experiment to identify sustainable new rare-earth-free materials with desirable properties for magnetic applications. A new adaptive genetic algorithm coupled to first-principles codes will be used for structure and property searches. The algorithm will possess the speed and efficiency of classical simulations, while maintaining the accuracy of quantum-based simulations. Concurrent experimental research will involve novel synthetic techniques and a comprehensive set of characterization methods. With guidance from theory, nonequilibrium processes will be employed to generate rich (stable and metastable) material phases, including inert gas condensation techniques, sputtering and pulsed laser deposition methods to synthesize nanoscale clusters and particles, and ultra-fast quenching from the melt to produce bulk materials. Comprehensive structural characterization of these material phases will be performed with x-ray and neutron diffraction, and high resolution electron microscopy; magnetic and electronic structure studies will be pursued with magnetization, x-ray magnetic circular dichroism, and other methods. The characterization of these material phases is key for constructing and understanding experimental phase diagrams that will be used to validate and verify theoretical work and to provide strategies for the synthesis of new materials.