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

非技术描述：该合作研究项目将为新型磁性材料的设计实施新的变革性战略，特别关注含有地球丰富和廉价元素的可持续材料。该项目将把强大的实验努力与量子建模算法和软件、数据挖掘技术和高性能硬件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、移动的设备和所有电动机中的重要组件。这项研究将集中在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。具有这些性质的材料将在超小型自旋电子学器件、新的高密度数据存储方案和高能量积永磁材料中具有重要的应用。该项目影响更广的活动将包括研究生教育、与私营部门保持联系以及向代表性不足的群体和中学生进行宣传。特别设计的活动将包括爱丽丝梦游仙境，纳米营和STEM课后，和暑期实习生计划。在这项研究中创建的算法，代码和数据库将提供给其他加速材料发现的努力，并将在公共领域的一个网站上专门为这个项目。技术描述：新的磁性材料的技术设计和合成是一个令人生畏的问题，特别是因为大量的可能组合的组成和结构。这项研究将使用计算非平衡探索和材料结构预测与实验相结合，以确定具有理想性能的材料。一个自适应遗传算法耦合到第一原理代码专门设计的磁性将用于结构和属性搜索。该算法将拥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，实验研究将涉及新的合成技术和一套全面的表征方法。在理论指导下，将采用非平衡过程来产生富含过渡金属（稳定和亚稳态）的材料相，包括惰性气体冷凝技术和溅射方法来合成纳米级簇和颗粒，以及从熔体中超快速淬火来生产可持续技术的散装材料。这些材料相的全面结构表征将用X射线和中子衍射以及高分辨率电子显微镜进行;磁性和电子结构研究将用磁化，X射线磁性圆二色性和其他方法进行。这些材料相的表征是验证和验证理论工作的关键，并为新材料的合成提供策略。PI还计划发布用于集群和固体的磁性和结构特性的代码，分别命名为PARSEC和阿加，作为开源，并通过确保感兴趣的研究人员能够为我们的代码库做出贡献，围绕语言建立用户社区。这将使该项目得到更广泛的发展。高级网络基础设施办公室的软件集群对此特别感兴趣，该办公室为该奖项提供了共同资助。

Non-technical Description: This 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. 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 designed 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, and will be placed in the public domain on a website dedicated to this project.Technical Description: The technical design and synthesis of new magnetic materials is an intimidating problem, especially because of the huge numbers of possible combinations of composition and structure. This research will use computationally nonequilibrium explorations and materials-structure prediction coupled with experiment to identify materials with desirable properties. An adaptive genetic algorithm coupled to first-principle codes specifically designed for magnetic properties 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 transitional-metal-rich (stable and metastable) material phases, including inert-gas condensation techniques, and sputtering methods to synthesize nanoscale clusters and particles, and ultra-fast quenching from the melt to produce bulk materials for sustainable technologies. 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 to validate and verify theoretical work, and provide strategies for the synthesis of new materials. The PIs also plan to release codes for the magnetic and structural properties of clusters and solids, named PARSEC and AGA, respectively, as open source and build a user community around the language by ensuring that interested researchers are able to contribute to our codebase. This will allow a wider growth of the project. This aspect is of special interest to the software cluster in the Office of Advanced Cyberinfrastructure, which has provided co-funding for this award.