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Networks of Materials: Construction and Structural Analysis
  • +4
  • Alexander Veremyev,
  • Laalitha Liyanage,
  • Marco Fornari,
  • Vladimir Boginski,
  • Stefano Curtarolo,
  • Sergiy Butenko,
  • Marco Buongiorno Nardelli
Alexander Veremyev
University of Central Florida
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Laalitha Liyanage
University of North Texas
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Marco Fornari
Central Michigan University
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Vladimir Boginski
University of Central Florida
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Stefano Curtarolo
Duke University
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Sergiy Butenko
Texas A&M University College Station
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Marco Buongiorno Nardelli
University of North Texas
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Abstract

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.

Peer review status:ACCEPTED

12 Apr 2020Submitted to AIChE Journal
21 Apr 2020Submission Checks Completed
21 Apr 2020Assigned to Editor
07 May 2020Reviewer(s) Assigned
03 Aug 2020Editorial Decision: Revise Minor
12 Aug 20201st Revision Received
15 Aug 2020Submission Checks Completed
15 Aug 2020Assigned to Editor
26 Aug 2020Editorial Decision: Accept