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
基本信息
- 批准号:1435219
- 负责人:
- 金额:$ 36.35万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Standard Grant
- 财政年份:2014
- 资助国家:美国
- 起止时间:2014-09-01 至 2017-08-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
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.
非技术摘要这项协作研究项目将针对新型磁性材料设计新的,变革性的策略,并特别关注含有含有地球丰富且廉价元素的可持续材料。 该项目将对量子建模算法和软件,数据挖掘技术和高性能硬件的近期理论进步进行努力,以实现其目标。 磁铁在当代技术中起着至关重要的作用。 它们是发电机,计算机硬盘驱动器,移动设备以及所有电动机中的重要组件。 由于它们在此类设备中的作用,我们的经济在很大程度上取决于创造更好的磁性材料。 这项研究将集中于发现具有各向异性结构,高磁化,高质量温度,高自旋极化和高磁各向异性的新阶段。 具有这些特性的材料将在超小的Spintronics设备,新的高密度数据存储方案和高能产品永久磁铁材料中具有重要应用。 该项目的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,并与代表性不足的团体和中学生宣传。 专门精心制作的活动将包括爱丽丝仙境,纳米板和STEM放学后以及暑期实习计划。 在本研究中创建的算法,代码和数据库将提供给其他加速材料发现工作。技术总结技术设计和综合磁性材料是一个巨大的问题,尤其是考虑到各种可能的组成和结构的组合。 这项研究将使用计算驱动的相图探索和材料结构的预测以及实验,以识别具有可持续的新的无稀土材料,具有理想的磁应用特性。 结合第一原理代码的新的自适应遗传算法将用于结构和属性搜索。 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。 并发的实验研究将涉及新颖的合成技术和一组全面的表征方法。 在理论的指导下,将采用非平衡过程来产生丰富的(稳定和可稳定的)材料相,包括惰性气体冷凝技术,溅射和脉冲激光沉积方法,以合成纳米级簇和颗粒,以及从熔体中产生液体材料的超快速淬火。 这些材料相的综合结构表征将使用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通过磁化,X射线磁圆形二色性和其他方法进行。 这些材料阶段的表征是构建和理解实验相图的关键,这些相图将用于验证和验证理论工作,并提供合成新材料的策略。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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James Chelikowsky其他文献
James Chelikowsky的其他文献
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{{ truncateString('James Chelikowsky', 18)}}的其他基金
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 - 财政年份:2017
- 资助金额:
$ 36.35万 - 项目类别:
Standard Grant
Collaborative: Extensible Languages for Sustainable Development of High Performance Software in Materials Science
协作:用于材料科学高性能软件可持续开发的可扩展语言
- 批准号:
1047997 - 财政年份:2010
- 资助金额:
$ 36.35万 - 项目类别:
Standard Grant
CDI-TYPE I-COLLABORATIVE Materials Informatics: Computational Tools for Discovery and Design
CDI-TYPE I-COLLABORATIVE 材料信息学:用于发现和设计的计算工具
- 批准号:
0941645 - 财政年份:2009
- 资助金额:
$ 36.35万 - 项目类别:
Standard Grant
ITR: Institute for the Theory of Advanced Materials in Information Technology
ITR:信息技术先进材料理论研究所
- 批准号:
0551195 - 财政年份:2005
- 资助金额:
$ 36.35万 - 项目类别:
Continuing Grant
ITR: Institute for the Theory of Advanced Materials in Information Technology
ITR:信息技术先进材料理论研究所
- 批准号:
0325218 - 财政年份:2003
- 资助金额:
$ 36.35万 - 项目类别:
Continuing Grant
High Performance Algorithms for Electronic Materials
电子材料的高性能算法
- 批准号:
0130395 - 财政年份:2002
- 资助金额:
$ 36.35万 - 项目类别:
Continuing Grant
High Performance Algorithms for Electronic Materials
电子材料的高性能算法
- 批准号:
9873664 - 财政年份:1999
- 资助金额:
$ 36.35万 - 项目类别:
Continuing Grant
High Performance Algorithms for Electronic Materials
电子材料的高性能算法
- 批准号:
9525885 - 财政年份:1995
- 资助金额:
$ 36.35万 - 项目类别:
Continuing Grant
Interface Formation with Atoms, Ions, and Clusters
原子、离子和团簇的界面形成
- 批准号:
9216178 - 财政年份:1993
- 资助金额:
$ 36.35万 - 项目类别:
Continuing Grant
Massively Parallel Algorithms for Modeling the Structure of Liquids and Liquid-Solid Interfaces
用于模拟液体结构和液固界面的大规模并行算法
- 批准号:
9217287 - 财政年份:1992
- 资助金额:
$ 36.35万 - 项目类别:
Standard Grant
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DMREF: SusChEM: Collaborative Research: Rapid Design of Earth Abundant Inorganic Materials for Future PVs
DMREF:SusChEM:协作研究:快速设计用于未来光伏的地球丰富的无机材料
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DMREF:SusChEM:合作研究:新型磁性材料的设计与合成
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