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

Technical Report · Tue Oct 03 00:00:00 EDT 2017

DOI:https://doi.org/10.2172/1399745· OSTI ID:1399745

Zevgolis, A. ^[1]; Hall, A. ^[1]; Alvez, T. ^[1]; Mehmedovic, Z. ^[1]; Shea, P. ^[1]; Varley, J. ^[1]; Wood, B. C. ^[1]; Adelstein, N. ^[1]

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1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

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 D₀, in the solid electrolyte Li₃InBr_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(D₀.) and E_a, 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.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC52-07NA27344
• OSTI ID: 1399745
• Report Number(s): LLNL-SR-739549
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
25 ENERGY STORAGE