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Title: Alloying effects on superionic conductivity in lithium indium halides for all-solid-state batteries

Alloying of anions is a promising engineering strategy for tuning ionic conductivity in halide-based inorganic solid electrolytes. We explain the alloying effects in Li 3InBr 6-xCl x, in terms of strain, chemistry, and microstructure, using first-principles molecular dynamics simulations and novel electronic structure analysis. We find that strain and bond chemistry can be tuned through alloying and affect the activation energy and maximum diffusivity coefficient. The similar conductivities of the x=3 and x=6 compositions can be understood by assuming the alloy separates into Brrich and Cl-rich regions. Phase-separation increases diffusivity at the interface and in the expanded Cl-region, suggesting microstructure effects are critical.
Authors:
ORCiD logo [1] ;  [2] ;  [3] ;  [3] ;  [3] ;  [3]
  1. Georgetown Univ., Washington, DC (United States); San Francisco State Univ., CA (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  3. San Francisco State Univ., CA (United States)
Publication Date:
Report Number(s):
LLNL-JRNL-740955
Journal ID: ISSN 2166-532X; 895123
Grant/Contract Number:
AC52-07NA27344; 15-ERD-022
Type:
Accepted Manuscript
Journal Name:
APL Materials
Additional Journal Information:
Journal Volume: 6; Journal Issue: 4; Journal ID: ISSN 2166-532X
Publisher:
American Institute of Physics (AIP)
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE
OSTI Identifier:
1463832
Alternate Identifier(s):
OSTI ID: 1422837