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
Affiliations
Sokseiha Muy
Research Laboratory of Electronics, Massachusetts Institute of Technology, Cambridge, MA 02139, USA; Corresponding author
Johannes Voss
SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA; Corresponding author
Roman Schlem
Institute of Physical Chemistry & Center for Materials Research, Justus-Liebig-University Giessen, Heinrich-Buff-Ring 17, 35392 Giessen, Germany
Raimund Koerver
Research Battery Technology, BMW Group, 80788 Munich, Germany
Stefan J. Sedlmaier
Research Battery Technology, BMW Group, 80788 Munich, Germany
Filippo Maglia
Research Battery Technology, BMW Group, 80788 Munich, Germany
Peter Lamp
Research Battery Technology, BMW Group, 80788 Munich, Germany
Wolfgang G. Zeier
Institute of Physical Chemistry & Center for Materials Research, Justus-Liebig-University Giessen, Heinrich-Buff-Ring 17, 35392 Giessen, Germany
Yang Shao-Horn
Research Laboratory of Electronics, Massachusetts Institute of Technology, Cambridge, MA 02139, USA; Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA
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
