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 line (edges) defining their two-phase equilibria, as computed by high-throughput density functional theory. Analyzing the topology of this network of materials has the potential to uncover previously unidentified characteristics 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.
Original language | English (US) |
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Article number | eaay5606 |
Journal | Science Advances |
Volume | 6 |
Issue number | 9 |
DOIs | |
State | Published - 2020 |
Funding
V.I.H. acknowledges support from Toyota Research Institute (TRI) through the Accelerated Materials Design and Discovery program. C.W. acknowledges the support of the National Science Foundation (NSF), through the MRSEC program, grant number DMR-1720139.
ASJC Scopus subject areas
- General