iScience (Jun 2019)

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

  • Sokseiha Muy,
  • Johannes Voss,
  • Roman Schlem,
  • Raimund Koerver,
  • Stefan J. Sedlmaier,
  • Filippo Maglia,
  • Peter Lamp,
  • Wolfgang G. Zeier,
  • Yang Shao-Horn

Journal volume & issue
Vol. 16
pp. 270 – 282

Abstract

Read online

Summary: 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 Subject Areas: Computational Method in Materials Science, Energy Materials, Solid State Physics