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

DMREF：SusChEM：合作研究：新型磁性材料的设计与合成

• 批准号: 1729202
• 负责人: James Chelikowsky
• 金额: $ 36.35万
• 依托单位: University of Texas at Austin
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2017
• 资助国家: 美国
• 起止时间: 2017-10-01 至 2022-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1729202&HistoricalAwards=false
• 关键词: DMREF; SusChEM; Collaborative; Research; Design

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.

非技术描述：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。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。具有这些性质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，以及与代表性不足的群体和中学生进行接触。特别设计的活动将包括爱丽丝漫游仙境，Nanocamp和STEM课后，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，并将在专门用于该项目的网站上公开。技术描述：新磁性材料的技术设计和合成是一个令人生畏的问题，特别是因为成分和结构的大量可能组合。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的方法来识别具有理想性能的材料。一种与专门为磁性设计的第一原理代码相结合的自适应遗传算法将用于结构和性质搜索。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，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过渡金属丰富的(稳定的和亚稳定的)物质相，包括惰性气体冷凝技术，以及用于合成纳米级团簇和粒子的溅射方法，以及从熔体中超快淬火以产生可持续技术所需的块体材料。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射线磁圆二色谱和其他方法进行磁和电子结构研究。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还计划发布团簇和固体的磁性和结构属性代码，分别命名为PARSEC和AGA，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，围绕语言建立一个用户社区。这将使该项目有更广泛的增长。这方面对高级数字基础设施办公室的软件集群特别感兴趣，该办公室为这一奖项提供了共同资金。

项目成果

Real-space pseudopotential method for calculating magnetocrystalline anisotropy

• DOI: 10.1103/physrevmaterials.2.084411
• 发表时间: 2018-08
• 期刊: Physical Review Materials
• 影响因子: 3.4
• 作者: M. Sakurai;J. Chelikowsky

Metastable B-doped FeNi compounds for permanent magnets without rare earths

用于无稀土永磁体的亚稳态掺硼 FeNi 化合物

• DOI: 10.1103/physrevmaterials.4.084402
• 发表时间: 2020
• 期刊: Physical review materials
• 影响因子: 3.4
• 作者: Sakurai, M;Chelikowsky, J.R.
• 通讯作者: Chelikowsky, J.R.

Influence of nitrogen dopants on the magnetization of Co3N clusters

氮掺杂剂对Co3N团簇磁化强度的影响

• DOI: 10.1103/physrevmaterials.2.024401
• 发表时间: 2018
• 期刊: Physical Review Materials
• 影响因子: 3.4
• 作者: Sakurai, Masahiro;Zhao, Xin;Wang, Cai-Zhuang;Ho, Kai-Ming;Chelikowsky, James R.
• 通讯作者: Chelikowsky, James R.

Enhanced magnetic moments in Mn-doped FeCo clusters owing to ferromagnetic surface Mn atoms

由于铁磁表面 Mn 原子，Mn 掺杂 FeCo 簇中的磁矩增强

• DOI: 10.1103/physrevmaterials.3.044402
• 发表时间: 2019
• 期刊: Physical Review Materials
• 影响因子: 3.4
• 作者: Sakurai, Masahiro;Chelikowsky, James R.
• 通讯作者: Chelikowsky, James R.

Magnetocrystalline anisotropy in YCo5 and ZrCo5 compounds from first-principles real-space pseudopotentials calculations

根据第一原理实空间赝势计算 YCo5 和 ZrCo5 化合物中的磁晶各向异性

• DOI: 10.1103/physrevmaterials.2.084410
• 发表时间: 2018
• 期刊: Physical Review Materials
• 影响因子: 3.4
• 作者: Sakurai, Masahiro;Wu, Shunqing;Zhao, Xin;Nguyen, Manh Cuong;Wang, Cai-Zhuang;Ho, Kai-Ming;Chelikowsky, James R.
• 通讯作者: Chelikowsky, James R.