Alloying effects on superionic conductivity in lithium indium halides for all-solid-state batteries
Abstract
Alloying of anions is a promising engineering strategy for tuning ionic conductivity in halide-based inorganic solid electrolytes. We explain the alloying effects in Li3InBr6-xClx, 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:
-
[1];
- Georgetown Univ., Washington, DC (United States); San Francisco State Univ., CA (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- San Francisco State Univ., CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1463832
- Alternate Identifier(s):
- OSTI ID: 1422837
- Report Number(s):
- LLNL-JRNL-740955
Journal ID: ISSN 2166-532X; 895123
- Grant/Contract Number:
- AC52-07NA27344; 15-ERD-022
- Resource 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)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 25 ENERGY STORAGE
Citation Formats
Zevgolis, Alysia, Wood, Brandon C., Mehmedović, Zerina, Hall, Alex T., Alves, Thomaz C., and Adelstein, Nicole. Alloying effects on superionic conductivity in lithium indium halides for all-solid-state batteries. United States: N. p., 2018.
Web. doi:10.1063/1.5011378.
Zevgolis, Alysia, Wood, Brandon C., Mehmedović, Zerina, Hall, Alex T., Alves, Thomaz C., & Adelstein, Nicole. Alloying effects on superionic conductivity in lithium indium halides for all-solid-state batteries. United States. https://doi.org/10.1063/1.5011378
Zevgolis, Alysia, Wood, Brandon C., Mehmedović, Zerina, Hall, Alex T., Alves, Thomaz C., and Adelstein, Nicole. Mon .
"Alloying effects on superionic conductivity in lithium indium halides for all-solid-state batteries". United States. https://doi.org/10.1063/1.5011378. https://www.osti.gov/servlets/purl/1463832.
@article{osti_1463832,
title = {Alloying effects on superionic conductivity in lithium indium halides for all-solid-state batteries},
author = {Zevgolis, Alysia and Wood, Brandon C. and Mehmedović, Zerina and Hall, Alex T. and Alves, Thomaz C. and Adelstein, Nicole},
abstractNote = {Alloying of anions is a promising engineering strategy for tuning ionic conductivity in halide-based inorganic solid electrolytes. We explain the alloying effects in Li3InBr6-xClx, 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.},
doi = {10.1063/1.5011378},
journal = {APL Materials},
number = 4,
volume = 6,
place = {United States},
year = {Mon Feb 26 00:00:00 EST 2018},
month = {Mon Feb 26 00:00:00 EST 2018}
}
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Works referencing / citing this record:
Enhancing sodium ionic conductivity in tetragonal-Na 3 PS 4 by halogen doping: a first principles investigation
journal, January 2018
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