Kavli Affiliate: Kristin A. Persson
| First 5 Authors: Jimmy-Xuan Shen, Haoming Howard Li, Ann Rutt, Matthew K. Horton, Kristin A. Persson
| Summary:
To accelerate the development of novel ion-conducting materials, we present a
general graph-theoretic analysis framework for ion migration in any crystalline
structure. The nodes of the graph represent metastable sites of the migrating
ion and the edges represent discrete migration events between adjacent sites.
Starting from a collection of possible metastable migration sites, the
framework assigns a weight to the edges by calculating the individual migration
energy barriers between those sites. Connected pathways in the periodic
simulation cell corresponding to macroscopic ion migration are identified by
searching for the lowest-cost cycle in the periodic migration graph. To
exemplify the utility of the framework, we present the automatic analyses of Li
migration in different polymorphs of VO(PO4), with the resulting identification
of two distinct crystal structures with simple migration pathways demonstrating
overall < 300 meV migration barriers.
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