介尺度设计功能新材料研究进展

Research progress of mesoscale design of novel functional materials

随着材料多尺度问题的认识与提高,新材料设计的构效关系已经远远超越了结构-性能关联,而是往更加本质的体系自由度及其耦合机制方向深入拓展。新材料设计需要从材料的量子本质明确其性质来源。介尺度结构的动态演变过程表现出了丰富的量子效应,同时材料中的电荷、自旋、轨道、晶格、缺陷、掺杂等自由度及其耦合是材料丰富功能的本质起源。基于介尺度动态结构演变的思想,建立从“分立结构”到“动态结构”到“多尺度多层次结构”的新材料设计思路,基于多自由度耦合范式建立多自由度耦合、解耦的模型,定性、定量、定位地表达各种相互作用对功能材料性质的贡献,是实现功能新材料量子设计的有效途径。重点论述了介尺度设计功能新材料的最新研究进展,特别集中于团簇、量子点、量子材料、稀土基材料等介尺度调控及其特殊性能。

With the improvement of understanding of the multiscale problem of materials,the structure-activity relationship related to novel materials has gone far beyond the structure-property relationship,but a more essential study of system degrees of freedom and their coupling mechanisms is needed.Therefore,the design of novel materials needs to clarify the source of their properties from the quantum nature of materials.The dynamic evolution of mesoscale structures shows a wealth of quantum effects.Meanwhile,the degree of freedom and its coupling of charge,spin,orbit,lattice,defect,and doping in materials is the origin of material functions.Therefore,based on the idea of mesoscale dynamic structure evolution,the establishment of novel material design idea from“discrete structure”to“dynamic structure”to“multiscale and multilevel structure”,the establishment of multiple degrees of freedom coupling and decoupling model based on the multiple degrees of freedom coupling paradigm,and the qualitative,quantitative and positioning expression of the contributions of various interactions to the properties of functional materials are effective ways to achieve the quantum design of novel functional materials.The latest research progress of novel functional materials for mesoscale design was mainly discussed,especially focusing on the mesoscale control and special properties of clusters,quantum dots,quantum materials,rare-earth-based materials,etc.