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Perceiving Function in Geometrical Beauty: Chemical Pressure as a Link between Structure and Properties in Intermetallics

几何美感的感知功能：化学压力作为金属间化合物结构和性能之间的联系

基本信息

批准号：
1508496
负责人：
Daniel Fredrickson
金额：
$ 40.5万
依托单位：
University of Wisconsin-Madison
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2015
资助国家：
美国
起止时间：
2015-08-15 至 2018-07-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1508496&HistoricalAwards=false
关键词：
Perceiving Function Geometrical Beauty Chemical

项目摘要

NON-TECHNICAL SUMMARY:Intermetallic phases are a class of metals and alloys that exhibit a vast range of materials behaviors valuable for technological applications. Examples include the catalysis of reactions for chemical synthesis or energy generation, the conversion of temperature gradients into electrical energy, the maintenance of strong and permanent magnetic moments, and the ability to recover an original geometry after drastic mechanical deformations. A pressing problem is relating these desirable behaviors to the often complex atomic arrangements within intermetallics, the solution to which could allow rational approaches to enhancing these properties. The focus of this research supported by the Solid State and Materials Chemistry (SSMC) program in the Division of Materials Research is the development of such connections between atomic arrangements and materials behavior for intermetallics. Theoretical methods are used to make predictions about atomic geometries within these compounds, the physical properties arising from these structures, and their responses to changes in pressure or temperature. Experiments involving the creation of new materials and the measurement of their properties are then used to test these predictions and revise the theoretical models. In addition, this project involves the development of resources for teaching solid state and materials chemistry, a subject typically underrepresented in the undergraduate curriculum. New content is being developed for the online textbook Interactive Solid State Chemistry, which harnesses the interactive capabilities of the webpage format to enhance students' experience of the material. This resource is available to a broad range of educators and students through its inclusion as a Living Textbook in the Chemical Education Digital Library, a pathway in the National Science Digital Library. Interest and awareness of materials chemistry is also promoted through the production of Science Through Comics, a website in which aspects of the field are illustrated in a non-technical and humorous way. TECHNICAL SUMMARY:Intermetallic phases comprise a broad family of solid state materials that are remarkable for both their structural diversity and rich range of physical properties. Intermetallics thus show great promise for materials design efforts, in which structural features are adjusted for the optimization of particular properties. A limiting factor in realizing this potential, however, is the need for clear relationships between their often complex atomic arrangements and the physical properties they exhibit. Under prior NSF support, a theoretical method was developed that offers a way of bridging these aspects of intermetallics: Chemical Pressure (CP) analysis. In this approach, the output of density functional theory (DFT) calculations is used to construct maps of the local pressures within solid state structures, which reveal how conflicts between electronic interactions and atomic packing constraints underlie a broad range of structural phenomena in metallic phases. In this project supported by the Solid State and Materials Chemistry (SSMC) program, the CP approach is built into a predictive conceptual framework that accounts not only for structural trends within intermetallics, but also their properties and phase transitions at high temperatures and pressures. The ultimate goal of this research is a unified understanding of structures and properties in intermetallics, which can be applied in materials design. Progress toward this aim is being achieved through three subprojects adapting the DFT-CP method to experimental design: (1) the synthetic exploration of new structural chemistry driven by CP relief, (2) the development and validation of principles connecting structure to vibrational properties, which in turn influence such physical properties as thermal stability, thermal conductivity, and superconductivity, and (3) the discovery of new pressure-induced structural transformations. The first subproject involves the synthesis in intermetallic systems motivated by CP calculations, the determination of newly encountered structures, and the use of data-mining and theory to place these structures into family trees whose branches represent pathways for CP release. The second and third subprojects leverage expertise and facilities available at the Advanced Photon Source at Argonne National Laboratory for Nuclear Resonant Inelastic X-ray Scattering (NRIXS) and high pressure synchrotron X-ray diffraction measurements, respectively, to verify the predictions of theory.

非技术概述：金属间化合物相是一类表现出对技术应用有价值的材料行为的金属和合金。例如，催化化学合成或产生能量的反应，将温度梯度转换为电能，保持强磁矩和永久磁矩，以及在剧烈机械变形后恢复原始几何形状的能力。一个紧迫的问题是将这些理想的行为与金属间化合物中往往复杂的原子排列联系起来，解决这个问题可能会允许合理的方法来增强这些性质。在材料研究部固态和材料化学(SSMC)计划的支持下，这项研究的重点是发展金属间化合物的原子排列和材料行为之间的这种联系。理论方法被用来预测这些化合物中的原子几何结构，这些结构产生的物理性质，以及它们对压力或温度变化的反应。然后，涉及创造新材料和测量其性能的实验被用来检验这些预测并修正理论模型。此外，该项目还涉及固体和材料化学教学资源的开发，这是一门在本科课程中通常代表性较低的学科。正在为在线教科书互动固态化学开发新的内容，该教科书利用网页格式的互动能力来加强学生对材料的体验。通过将其作为活教科书纳入化学教育数字图书馆，这一资源可供广泛的教育工作者和学生使用，这是国家科学数字图书馆的一条途径。通过漫画网站制作科学，也促进了人们对材料化学的兴趣和认识，该网站以非技术性和幽默的方式说明了该领域的各个方面。技术摘要：金属间化合物组成了一大类固态材料，这些材料因其结构多样性和丰富的物理性能而引人注目。因此，金属间化合物在材料设计工作中显示出巨大的前景，其中结构特征被调整以优化特定的性能。然而，实现这一潜力的一个限制因素是需要在它们往往复杂的原子排列和它们所展示的物理性质之间建立明确的关系。在以前的NSF支持下，发展了一种理论方法，提供了一种连接金属间化合物这些方面的方法：化学压力(CP)分析。在这种方法中，密度泛函理论(DFT)的计算结果被用来构造固态结构中的局域压力图，揭示了电子相互作用和原子堆积约束之间的冲突是如何支撑金属相中广泛的结构现象的。在这个由固态和材料化学(SSMC)计划支持的项目中，CP方法被构建到一个预测性的概念框架中，该框架不仅考虑了金属间化合物的结构趋势，而且考虑了它们在高温和高压下的性质和相变。本研究的最终目的是对金属间化合物的结构和性能有一个统一的认识，以便在材料设计中得到应用。通过将DFT-CP方法应用于实验设计的三个子项目正在实现这一目标：(1)由CP浮雕驱动的新结构化学的综合探索，(2)开发和验证将结构与振动性质联系起来的原理，这反过来又影响热稳定性、热导性和超导等物理性质，以及(3)发现新的压力诱导的结构转变。第一个分项目涉及金属间系统的合成，其动机是CP计算，确定新遇到的结构，并利用数据挖掘和理论将这些结构放入家谱中，其分支代表释放CP的途径。第二个和第三个次级项目分别利用阿贡国家实验室核共振非弹性X射线散射(NRIXS)和高压同步X射线衍射测量的先进光子源现有的专门知识和设施来验证理论预测。