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We have performed ab-initio lattice dynamics and molecular dynamics studiesof Li2X (X=O, S and Se) to understand the ionic conduction in these compounds.The inelastic neutron scattering measurements on Li2O have been performedacross its superionic transition temperature of about 1200 K. The experimentalspectra show significant changes around the superionic transition temperature,which is attributed to large diffusion of lithium as well as its largevibrational amplitude. We have identified a correlation between the chemicalpressure (ionic radius of X atom) and the superionic transition temperature.The simulations are able to provide the ionic diffusion pathways in Li2X.

Lithium Diffusion in Li2X(X=O, S and Se): Ab-initio Simulations and Neutron Inelastic Scattering Measurements