Utilization of inverse approach in the design of materials over nano- to macro-scale

摘要

In the light of recent developments in computer technology, a promising and efficient way to design a material with a desired property would be to solve the inverse problem: use a physical property to predict structure. Here, we discuss the basic idea and mathematical foundation of the inverse approach, and proposed strategies for its utilization in the design of materials over nano- to macro-scales. At the nano-scale, analyzed strategies include scanning of a high-dimensional space of chemical compounds for those compounds that have a targeted property, and identification of correlations in large databases of materials. However, unlike utilization of inverse approach at nano-scale where full structural information - atoms and their positions- is linked to targeted properties, at the meso- and macro-scale, only partial structural information, manifested via structural motifs or representative volume elements, is available. We discuss the role of partial structural information in the inverse approach to the design of materials at those scales. Risks and limitations of the inverse approach are analyzed and dependence of the approach on factors such as structure parametrization, approximations in theoretical models, and feedback from structural characterization, is addressed.