Computational screening of experimental structural repositories for novel Li-ion conductors

A comprehensive screening of structural databases for ionic conductors by means of atomistic simulations could identify novel candidates for next-generation solid-state lithium-ion batteries, and deepen our understanding of the microscopic processes and structural motifs governing ionic diffusion in the solid state. This task is challenging because no classical simulation potential is predictive for wide variaties of materials classes, and first-principles simulations struggle to reach the necessary timescales. To model ionic diffusion efficiently and accurately, we derive a novel hybrid quantum/empirical model that can be used for molecular dynamics simulations of solid-state diffusion [1], by applying simple and intuitive approximations to fully self-consistent density-functional theory. This models underpins our high-throughput screening efforts for Li-ion conductors, powered by the AiiDA materials informatics [2] platform. I will present the different screening stages, show how high-level workflows can be used to automate and optimize the calculation of transport coefficients, and provide early results on promising candidates.

[1] L. Kahle, A. Marcolongo, N. Marzari, Phys. Rev. Mat. 2, 065405 (2018).
[2] G. Pizzi et al., Comput. Mater. Sci. 111, 218-230 (2016).