Networks of materials: Construction and structural analysis


Journal Article

© 2020 American Institute of Chemical Engineers Modeling and analysis of the materials universe is an emerging area of research with many important applications in materials science. The main goal is to create a map of materials which allows not only to visualize and navigate the materials space, but also reveal complex relationships and “connections” among materials and potentially find clusters of materials with similar properties. In this paper, we consider the problem of mapping and exploring the materials universe using network science tools and concepts. The networks are based on the open-source materials data repository where each material is represented as a node, and each pair of nodes is connected by a link if the respective materials exhibit a high level of similarity between their Density of States (DOS) functions. We discuss the importance of similarity measure selection, investigate basic structural properties of the resulting networks, and demonstrate advantages and limitations of the proposed approaches. Materials networks, similarity measures, DOS function, materials informatics, network analysis, clique.

Full Text

Duke Authors

Cited Authors

  • Veremyev, A; Liyanage, L; Fornari, M; Boginski, V; Curtarolo, S; Butenko, S; Buongiorno Nardelli, M

Published Date

  • January 1, 2020

Published In

Electronic International Standard Serial Number (EISSN)

  • 1547-5905

International Standard Serial Number (ISSN)

  • 0001-1541

Digital Object Identifier (DOI)

  • 10.1002/aic.17051

Citation Source

  • Scopus