Abstract:

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.

Key words: mesoscale, multiple degrees of freedom, quantum design, novel functional materials