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

Zevgolis, Alysia; Wood, Brandon C.; Mehmedović, Zerina; Hall, Alex T.; Alves, Thomaz C.; Adelstein, Nicole

doi:10.1063/1.5011378

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

Journal Article · Mon Feb 26 00:00:00 EST 2018 · APL Materials

DOI:https://doi.org/10.1063/1.5011378· OSTI ID:1463832

^[1]; Wood, Brandon C. ^[2]; Mehmedović, Zerina ^[3]; Hall, Alex T. ^[3]; Alves, Thomaz C. ^[3]; Adelstein, Nicole ^[3]

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)

Alloying of anions is a promising engineering strategy for tuning ionic conductivity in halide-based inorganic solid electrolytes. We explain the alloying effects in Li₃InBr_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.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344; 15-ERD-022

OSTI ID:: 1463832

Alternate ID(s):: OSTI ID: 1422837

Report Number(s):: LLNL-JRNL-740955; 895123

Journal Information:: APL Materials, Vol. 6, Issue 4; ISSN 2166-532X

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 29 works

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Enhancing sodium ionic conductivity in tetragonal-Na ₃ PS ₄ by halogen doping: a first principles investigation Huang, He; Wu, Hong-Hui; Wang, Xinjiang Physical Chemistry Chemical Physics, Vol. 20, Issue 31 https://doi.org/10.1039/c8cp02383b	journal	January 2018

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