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Title: High-Throughput Screening of Solid-State Li-Ion Conductors Using Lattice-Dynamics Descriptors

Journal Article · · iScience
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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.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; German Research Foundation (DFG)
Grant/Contract Number:
AC02-05CH11231; AC02-76SF00515; ZE 1010/4-1
OSTI ID:
1530007
Alternate ID(s):
OSTI ID: 1623679
Journal Information:
iScience, Journal Name: iScience Vol. 16 Journal Issue: C; ISSN 2589-0042
Publisher:
ElsevierCopyright Statement
Country of Publication:
Netherlands
Language:
English
Citation Metrics:
Cited by: 120 works
Citation information provided by
Web of Science

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Figures / Tables (20)

Figure 1(p. 3)figure Figure 1
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Figure S1(p. 16)figure Figure S1
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Figure S5(p. 19)figure Figure S5
Figure S6(p. 20)figure Figure S6
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Figure S9(p. 23)figure Figure S9
Table S1: Part 1(p. 24)table Table S1: Part 1
Table S1: Part 2(p. 25)table Table S1: Part 2
Table S1: Part 3(p. 26)table Table S1: Part 3

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