Convergent Materials Design: Pressure Tuning Superconductivity via Polymorphism Control

第 1 部分：非技术摘要新型超导体（无电阻导电材料）的合理发现仍然是化学和物理学领域尚未解决的材料挑战。简而言之，甚至如何解决这个问题也是未知的。 然而，实现这一目标有可能通过更便宜、更高效的配电、改进的手机信号塔和增强的医学成像来造福社会。拟议的工作得到了材料研究部固态和材料化学项目的支持，重点是通过迭代材料设计来确定超导体的适当设计原则。将结合材料合成、压力相关的结构和物理性质表征以及计算建模来建立结构-性质关系。 了解这些关系将反过来产生设计原理，使科学家能够拼凑出新的超导体，从而为社会带来下一代技术的好处。 包括摩根州立大学电气工程专业学生在内的当地社区的参与，将通过提供材料和电气工程领域之间的知识交叉，进一步扩大影响力，而固态电子材料的新课堂和实践模块的实施将有助于培训下一代劳动力。第 2 部分：技术摘要 PI 提议为层状电子材料中的新材料发现建立新颖的结构-功能关系和设计原则，特别针对超导态。为此，将应用材料合成、物理性能和压力下结构表征测量、化学键模型和密度泛函理论 (DFT) 的组合。 需要解决的具体问题包括：1）对称性、多态性和超导性之间有什么联系？ 2）维度如何影响超导性？通过电子结构计算，PI 已经确定了一类鲜为人知的材料，它们将为这些问题提供前所未有的见解：在前者中，通过针对结构参数的伴随变化，在后者中，通过提供具有灵活化学基序的双层铁磷化物的第一个例子。这些通过与压力相关的测量和计算阐明的设计原理将被迭代应用，为环境压力下改进材料的进一步设计原理提供信息。此外，迭代材料设计在超导性中的应用将证明，对于不存在明确预测理论的问题，现代材料设计方法仍然可以显着增强。 当地社区的参与，包括摩根州立大学电气工程专业的学生，​​将通过提供材料和电气工程领域之间的知识交叉来进一步扩大影响。关于固态电子材料的新课堂和实践模块的实施将有助于培训下一代劳动力，其内容可免费公开供其他人使用。 该项目得到了材料研究部的固态和材料化学项目的支持。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

PART 1: NON-TECHNICAL SUMMARYThe rational discovery of new superconductors, materials that conduct electricity without resistance, remains an unsolved materials challenge in chemistry and physics. Simply stated, even how to approach this problem is unknown. Yet achieving this goal has the potential to benefit society with cheaper and more efficient electrical distribution, improved cell towers, and enhanced medical imaging. The proposed work, supported by the Solid State and Materials Chemistry program in the Division of Materials Research, is centered on identifying appropriate design principles for superconductors through iterative materials-by-design. A combination of materials synthesis, pressure-dependent structural and physical property characterization, and computational modeling will be used to establish structure-property relationships. Understanding these relationships will in turn yield design principles allowing scientists to piece together new superconductors, enabling the next generation of technological benefits to society. Involvement of the local community, including electrical engineering students from Morgan State University, will further extend the impact by providing cross-fertilization of knowledge between the materials and electrical engineering fields, and the implementation of new classroom and hands-on modules on solid-state electronic materials will help train the next-generation workforce. PART 2: TECHNICAL SUMMARYThe PIs propose to establish novel structure-function relationships and design principles for new materials discovery in layered electronic materials, specifically aimed toward the superconducting state. To do so, a combination of materials synthesis, physical property and structural characterization measurements under pressure, chemical bonding models, and density functional theory (DFT) will be applied. Specific questions to be addressed include: 1) what is the connection between symmetry, polymorphism, and superconductivity?; and 2) how does dimensionality impact superconductivity? Using electronic structure calculations, the PIs have identified a class of lesser-known materials that will provide unprecedented insight into each of these questions: in the former by targeting concomitant changes in structural parameters, and in the latter by providing the first example of bilayer iron pnictides with flexible chemical motifs. These design principles, which are elucidated through pressure-dependent measurements and computation, will be applied iteratively to inform further design principles for improved materials at ambient pressure. In addition, the application of iterative materials-by-design to superconductivity will demonstrate how a problem for which definitive predictive theories do not exist can still be significantly enhanced by modern materials-by-design approaches. Involvement of the local community, including electrical engineering students from Morgan State University, will further extend the impact by providing cross-fertilization of knowledge between the materials and electrical engineering domains. The implementation of new classroom and hands-on modules on solid-state electronic materials will help train the next generation workforce, with the content freely and publicly available for use by others. This project is supported by the Solid State and Materials Chemistry program in the Division of Materials Research.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.