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Networks of materials: Construction and structural analysis

Publication ,  Journal Article
Veremyev, A; Liyanage, L; Fornari, M; Boginski, V; Curtarolo, S; Butenko, S; Buongiorno Nardelli, M
Published in: AIChE Journal
March 1, 2021

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 AFLOW.org 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.

Duke Scholars

Published In

AIChE Journal

DOI

EISSN

1547-5905

ISSN

0001-1541

Publication Date

March 1, 2021

Volume

67

Issue

3

Related Subject Headings

  • Chemical Engineering
  • 4004 Chemical engineering
  • 0914 Resources Engineering and Extractive Metallurgy
  • 0904 Chemical Engineering
 

Citation

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Veremyev, A., Liyanage, L., Fornari, M., Boginski, V., Curtarolo, S., Butenko, S., & Buongiorno Nardelli, M. (2021). Networks of materials: Construction and structural analysis. AIChE Journal, 67(3). https://doi.org/10.1002/aic.17051
Veremyev, A., L. Liyanage, M. Fornari, V. Boginski, S. Curtarolo, S. Butenko, and M. Buongiorno Nardelli. “Networks of materials: Construction and structural analysis.” AIChE Journal 67, no. 3 (March 1, 2021). https://doi.org/10.1002/aic.17051.
Veremyev A, Liyanage L, Fornari M, Boginski V, Curtarolo S, Butenko S, et al. Networks of materials: Construction and structural analysis. AIChE Journal. 2021 Mar 1;67(3).
Veremyev, A., et al. “Networks of materials: Construction and structural analysis.” AIChE Journal, vol. 67, no. 3, Mar. 2021. Scopus, doi:10.1002/aic.17051.
Veremyev A, Liyanage L, Fornari M, Boginski V, Curtarolo S, Butenko S, Buongiorno Nardelli M. Networks of materials: Construction and structural analysis. AIChE Journal. 2021 Mar 1;67(3).
Journal cover image

Published In

AIChE Journal

DOI

EISSN

1547-5905

ISSN

0001-1541

Publication Date

March 1, 2021

Volume

67

Issue

3

Related Subject Headings

  • Chemical Engineering
  • 4004 Chemical engineering
  • 0914 Resources Engineering and Extractive Metallurgy
  • 0904 Chemical Engineering