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Title: Topological graph-based analysis of solid-state ion migration

Journal Article · · npj Computational Materials
ORCiD logo [1]; ORCiD logo [2];  [2]; ORCiD logo [3];  [4]
  1. Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
  2. Univ. of California, Berkeley, CA (United States)
  3. Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
  4. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
+ Show Author Affiliations

To accelerate the development of 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.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
2229333
Journal Information:
npj Computational Materials, Vol. 9, Issue 1; ISSN 2057-3960
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English

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