The phase stability network of all inorganic materials

被引:31
作者
Hegde, Vinay, I [1 ]
Aykol, Muratahan [2 ]
Kirklin, Scott [1 ,3 ]
Wolverton, Chris [1 ]
机构
[1] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA
[2] Toyota Res Inst, Los Altos, CA 94022 USA
[3] Jump Trading LLC, Chicago, IL 60654 USA
基金
美国国家科学基金会;
关键词
CHEMICAL-REACTIVITY; COMPLEX;
D O I
10.1126/sciadv.aay5606
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
070301 [无机化学]; 070403 [天体物理学]; 070507 [自然资源与国土空间规划学]; 090105 [作物生产系统与生态工程];
摘要
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.
引用
收藏
页数:5
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