CAREER: Rational Design of Magnetic Materials Featuring Low-Dimensional Subunits

固态材料的磁性在许多现代设备的制造中起着至关重要的作用，包括发电机、电动机、变压器、传感器和硬盘。此外，它们具有进一步创新的潜力，因此如果能够合理地合成具有目标磁性的新磁性材料，将是非常有用的。在固态和材料化学计划的支持下，首席研究员的NSF CAREER赠款将专注于将实验和理论相结合，以设计具有可调磁性能的新型富过渡金属硼化物。该项目将实验和理论相结合，能够在随后合成之前预测最令人兴奋的磁性材料，从而加速寻找与能源应用相关的新磁性材料。 该项目为研究生和本科生提供培训，他们有很好的机会获得材料合成和计算方面的独特专业知识。学生培训的一部分还包括通过夏季研究机会参与外展活动，以激励来自附近城市莫雷诺谷的高中生，该城市有很大比例的少数民族，追求STEM专业。该项目也有一个教育组成部分，其目的是实施一个新的材料化学类到这些莫雷诺谷高中的化学课程。技术总结这个NSF CAREER项目结合了实验和理论，对新的复杂的过渡金属丰富的硼化物的设计制备和彻底的表征，其中预期与磁行为的变化相关的结构转变，例如磁有序转变和磁挫折。要研究的第一类材料包含磁性活性过渡金属与四个硼原子的线性簇相互作用的梯子，这是一种不可预见的相互作用，可能会严重影响这些材料的磁性。在第二类材料中，将研究导致1D，2D和3D子结构的互连铁三角形团簇，它们是几何阻挫磁系统。此外，结构转换是预期的，并将进行调查。实验研究包括固态化学合成，晶体生长，元素分析，磁化测量，以及X射线和中子衍射。密度泛函理论计算将用于研究实验发现的新化合物的电子结构，化学键和磁性，并预测新的合成目标。本计画实验与理论的结合，将提供研究生与本科生一个真正跨学科的问题。他们将学习实验和理论如何相互影响，以推进科学知识。

Non-Technical SummaryThe magnetic properties of solid state materials play a crucial role in the manufacture of numerous modern devices including generators, motors, transformers, sensors, and hard discs. Also, they hold the potential for further innovation, thus it would be extremely useful if one could rationally synthesize new magnetic materials with targeted magnetic properties. With support from the Solid State and Materials Chemistry program, the Principal Investigator's NSF CAREER grant will focus on combining experiment and theory towards designing new transition metal-rich borides with tunable magnetic properties. The combination of experiment and theory in this project enables the prediction of the most exciting magnetic materials before they are subsequently synthesized, thereby accelerating the search for new magnetic materials relevant to energy applications. The project provides training for both graduate and undergraduate students, who have an excellent opportunity to acquire unique expertise in both materials synthesis and computation. Part of the students' training also includes participation in outreach activities through summer research opportunities to inspire high school students from the nearby city of Moreno Valley, which has a large percentage of minorities, to pursue STEM majors. This project also has an educational component which aims to implement a new materials chemistry class into the chemistry curriculum of these Moreno Valley high schools.Technical SummaryThis NSF CAREER project combines experiment and theory towards the designed preparation and thorough characterization of new complex transition metal-rich borides, in which structural transformations associated with changes in magnetic behaviors such as magnetic ordering transitions and magnetic frustration are anticipated. The first class of materials to be investigated contains ladders of magnetically active transition metals interacting with linear clusters of four boron atoms, an unforeseen interaction with the potential of drastically impacting the magnetic properties of these materials. In the second class of materials, interconnected iron triangular clusters leading to 1D, 2D and 3D substructures, which are geometrically frustrated magnetic systems, will be studied. Also, structural transformations are expected and will be investigated. Experimental investigations encompass solid state chemistry synthesis, crystal growth, elemental analysis, magnetization measurements, as well as X-ray and neutron diffraction. Density functional theory calculations will be used to study the electronic structure, chemical bonding and magnetic properties of the experimentally found new compounds and to predict new synthetic targets. The combination of experiment and theory in this project will provide the graduate and undergraduate students involved with a truly interdisciplinary problem. They will learn how experiment and theory impact each other towards advancing scientific knowledge.