Journal article

Publication year: 2019

Pages: 270-27+

Journal: iScience

Volume number: 16

eISSN: 2589-0042

Open access status: Gold

DOI Link: https://doi.org/10.1016/j.isci.2019.05.036

Publisher: Cell Press

Abstract: 
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 similar to 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 similar to 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.

Harvard Citation style: Muy, S., Voss, J., Schlem, R., Koerver, R., Sedlmaier, S., Maglia, F., et al. (2019) High-Throughput Screening of Solid-State Li-Ion Conductors Using Lattice-Dynamics Descriptors, iScience, 16, pp. 270-27+. https://doi.org/10.1016/j.isci.2019.05.036

APA Citation style: Muy, S., Voss, J., Schlem, R., Koerver, R., Sedlmaier, S., Maglia, F., Lamp, P., Zeier, W., & Shao-Horn, Y. (2019). High-Throughput Screening of Solid-State Li-Ion Conductors Using Lattice-Dynamics Descriptors. iScience. 16, 270-27+. https://doi.org/10.1016/j.isci.2019.05.036