稀土-过渡金属异核有序杂化材料结构设计及磁性与磁热效应研究

The magnetic refrigeration technology which was based on magnetocaloric effect was taken as a promising alternative technology to present well commercialized gas compression/expansion technology due to its advantages of high energy-efficiency and environment friendly. In recent years, one or more rare earth elements-contained hybrid materials with long-range ordered structure have attracted great interest due to their strong magnetism and large magnetocaloric effect at low temperature. Based on our initial investigation, the present project will use rare earth phthalocyanine, ferrocene and their derivatives as functional units to construct the long-range ordered hybrid materials with rare earth-iron and transition metal as heterogeneous multi-core structure. The couplings between the core ions of functional units can be regulated through the structural design of the hybrid materials at the molecular level and thus improve the magnetic and magnetocaloric performances of materials. The effect of the consistent functional units on the structure order, magnetic properties and magnetocaloric effect will be clarified based on the experimental results and the first principle calculation, and a theoretical model is expected to be established for regulating and controlling the structure and magnetic properties of the present type compounds. The present research can provide some new solid experimental data and theory basis for synthesis and design high performances magnetic refrigeration materials.

基于磁热效应的磁制冷技术因其具有绿色环保和高效节能等优点有望成为替代现有的气体压缩制冷的新型制冷技术之一。近年来，含一个或多个稀土基元且具有长程有序结构的杂化材料，因其在低温下具有较强的磁性并伴随大的磁热效应而引起研究者的极大兴趣。本项目在前期研究基础上，拟以稀土酞菁和二茂铁及其衍生物为功能基元，构筑出以稀土-铁金属为异质多核心且具有长程有序结构的杂化材料。以期通过对材料分子水平上的结构设计，实现各功能基元核心离子之间耦合作用的有效调控，达到优化材料磁性和磁热性能的效果。实验结果结合第一性原理计算，探索各功能基元对材料的序结构、磁性与磁热效应的作用规律，建立调控该类材料结构和磁性的理论模型，为高性能磁制冷材料的设计提供理论和技术指导。

基于磁热效应的固态磁制冷技术因其具有绿色环保和高效节能等优点有望成为替代现有的气体压缩制冷的新型制冷技术之一。高性能磁制冷材料设计是当前研究热点之一。本项目主要通过实验测试结合第一性原理计算，对系列稀土化合物材料的微观组织、晶体结构、电子结构、磁性和磁相变以及磁热效应和磁制冷性能进行了系统研究。并在一些材料中获得了优异的磁制冷性能，它们在低温磁制冷领域具有潜在的应用可能。此外，在本项目的资助下我们开展了二维磁性与柔性传感材料相关的研究工作。本研究可为新型功能材料的探索提供一些实验和理论依据。