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arXiv · 1808.10869

The Phase Stability Network of all Inorganic Materials

Vinay I. Hegde·Muratahan Aykol·Scott Kirklin·Chris Wolverton
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Abstract

One of the holy grails of materials science, unlocking structure-property relationships, has largely been pursued via bottom-up investigations of how the arrangement of atoms and interatomic bonding in a material determine its macroscopic behavior. Here we consider a complementary approach, a top-down study of the organizational structure of networks of materials, based on the interaction between materials themselves. We unravel the complete "phase stability network of all inorganic materials" as a densely-connected complex network of 21,000 thermodynamically stable compounds (nodes) interlinked by 41 million tie-lines (edges) defining their two-phase equilibria, as computed by high-throughput density functional theory. We find that the node connectivity in the materials network has a lognormal distribution, and the connectivity decreases with the number of elemental constituents in a material. Analyzing the topology of this network of materials has the potential to uncover new knowledge inaccessible from traditional atoms-to-materials paradigms. Using the connectivity of nodes in the phase stability network, we derive a rational, data-driven metric for material reactivity, the "nobility index", and quantitatively identify the noblest materials in nature.

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Vinay I. Hegde, Muratahan Aykol, Scott Kirklin, Chris Wolverton. 2018-08-31. The Phase Stability Network of all Inorganic Materials. https://doi.org/10.1126/sciadv.aay5606

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