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Title: Subcontract Report: Diffusion Mechanisms and Bond Dynamics in Solid Electrolyte Ion-Conductors

Abstract

We employ first-principles molecular dynamics simulations and Maximally Localized Wannier Function (MLWF) analysis to explore how halide substitution and nano-phase microstructures affect diffusivity, through the activation energy barrier - E a and D 0, in the solid electrolyte Li 3InBr 6-xCl x. We find that nano-phase microstructures with x=3 (50-50 Br-Cl) mixed composition have a higher diffusivity compared to x=2 and x=3 solid solutions. There is a positive linear relationship between ln(D 0.) and E a, which suggests that for superionic conductivity optimizing both the activation energy and the D 0 is important. Bond frustration due to mismatch in crystal geometry and ideal coordination number leads to especially high diffusivity through a high D 0 in the x=3 composition.

Authors:
 [1];  [1];  [1];  [1];  [1];  [1];  [1];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1399745
Report Number(s):
LLNL-SR-739549
DOE Contract Number:  
AC52-07NA27344
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 25 ENERGY STORAGE

Citation Formats

Zevgolis, A., Hall, A., Alvez, T., Mehmedovic, Z., Shea, P., Varley, J., Wood, B. C., and Adelstein, N. Subcontract Report: Diffusion Mechanisms and Bond Dynamics in Solid Electrolyte Ion-Conductors. United States: N. p., 2017. Web. doi:10.2172/1399745.
Zevgolis, A., Hall, A., Alvez, T., Mehmedovic, Z., Shea, P., Varley, J., Wood, B. C., & Adelstein, N. Subcontract Report: Diffusion Mechanisms and Bond Dynamics in Solid Electrolyte Ion-Conductors. United States. doi:10.2172/1399745.
Zevgolis, A., Hall, A., Alvez, T., Mehmedovic, Z., Shea, P., Varley, J., Wood, B. C., and Adelstein, N. Tue . "Subcontract Report: Diffusion Mechanisms and Bond Dynamics in Solid Electrolyte Ion-Conductors". United States. doi:10.2172/1399745. https://www.osti.gov/servlets/purl/1399745.
@article{osti_1399745,
title = {Subcontract Report: Diffusion Mechanisms and Bond Dynamics in Solid Electrolyte Ion-Conductors},
author = {Zevgolis, A. and Hall, A. and Alvez, T. and Mehmedovic, Z. and Shea, P. and Varley, J. and Wood, B. C. and Adelstein, N.},
abstractNote = {We employ first-principles molecular dynamics simulations and Maximally Localized Wannier Function (MLWF) analysis to explore how halide substitution and nano-phase microstructures affect diffusivity, through the activation energy barrier - Ea and D0, in the solid electrolyte Li3InBr6-xClx. We find that nano-phase microstructures with x=3 (50-50 Br-Cl) mixed composition have a higher diffusivity compared to x=2 and x=3 solid solutions. There is a positive linear relationship between ln(D0.) and Ea, which suggests that for superionic conductivity optimizing both the activation energy and the D0 is important. Bond frustration due to mismatch in crystal geometry and ideal coordination number leads to especially high diffusivity through a high D0 in the x=3 composition.},
doi = {10.2172/1399745},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Oct 03 00:00:00 EDT 2017},
month = {Tue Oct 03 00:00:00 EDT 2017}
}

Technical Report:

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