Kahle, LeonidMarcolongo, ArisMarzari, Nicola2020-04-232020-04-232020-04-232020-03-0110.1039/c9ee02457chttps://infoscience.epfl.ch/handle/20.500.14299/168323WOS:000524490200012We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from similar to 1400 unique Li-containing materials, of which similar to 900 are insulators at the level of density-functional theory. For those, we calculate the diffusion coefficient in a highly automated fashion, using extensive molecular dynamics simulations on a potential energy surface (the recently published pinball model) fitted on first-principles forces. The similar to 130 most promising candidates are studied with full first-principles molecular dynamics, including an estimate of the activation barrier for the most diffusive structures. The results of the first-principles simulations of the candidate solid-state electrolytes found are discussed in detail.Chemistry, MultidisciplinaryEnergy & FuelsEngineering, ChemicalEnvironmental SciencesChemistryEngineeringEnvironmental Sciences & Ecologymolecular-dynamics simulationsstructure database icsdcrystal-structuresuperionic conductorhydrothermal synthesisphase-transitionhigh-temperaturediffusion mechanismselectronic-structurevibrational-spectratext::journal::journal article::research article