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High-Throughput Screening of Solid-State Li-Ion Conductors Using Lattice-Dynamics Descriptors
Name
1-s2.0-S2589004219301737-main.pdf
Description
Published version
Size
11.85 MB
Format
Adobe PDF
Checksum (MD5)
9ec7adae8bd868e4f907c6dbbc3ff54e
Author(s)
Muy, Sokseiha
Voss, Johannes
Schlem, Roman
Koerver, Raimund
Sedlmaier, Stefan J
Maglia, Filippo
Lamp, Peter
Zeier, Wolfgang G
Shao-Horn, Yang
Date Issued
2019
Journal
iScience
Publisher
Elsevier BV
Version
Final published version
Abstract
© 2019 The Authors Low lithium-ion migration barriers have recently been associated with low average vibrational frequencies or phonon band centers, further helping identify descriptors for superionic conduction. To further explore this correlation, here we present the computational screening of ∼14,000 Li-containing compounds in the Materials Project database using a descriptor based on lattice dynamics reported recently to identify new promising Li-ion conductors. An efficient computational approach was optimized to compute the average vibrational frequency or phonon band center of ∼1,200 compounds obtained after pre-screening based on structural stability, band gap, and their composition. Combining a low computed Li phonon band center with large computed electrochemical stability window and structural stability, 18 compounds were predicted to be promising Li-ion conductors, one of which, Li3ErCl6, has been synthesized and exhibits a reasonably high room-temperature conductivity of 0.05–0.3 mS/cm, which shows the promise of Li-ion conductor discovery based on lattice dynamics. Computational Method in Materials Science; Energy Materials; Solid State Physics
Terms of Use
Creative Commons Attribution-NonCommercial-NoDerivs License
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DOI of Published Version
10.1016/J.ISCI.2019.05.036
