Kavli Affiliate: Kristin A. Persson
| First 5 Authors: Jimmy-Xuan Shen, Haoming Howard Li, Ann C. Rutt, Matthew K. Horton, Kristin A. Persson
| Summary:
We present a graph-theoretic analysis framework for ion migration in
solid-state materials. The nodes of the graph are the metastable sites of the
cation and the edges are discrete migration events between adjacent sites. The
presented framework is capable of automatically determining the metastable
cation sites in a material using a combination of charge density analysis,
explicit first-principles calculations, and symmetry analysis. Additionally, we
can assign a weight to all the edges by calculating the migration energy
barrier. Finally, we can find pathways in the microscopic simulation cell
corresponding to macroscopic ion migration by searching for the lowest cost
cycle in the periodic migration graph. Using these new tools, we studied the
migration of Li in different polytypes of VO(PO 4 ) and identified three
different crystal structures with long-distance migration pathways that have <
300 eV migration barriers.
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