Lithium Diffusion in Li2X(X=O, S and Se): Ab-initio Simulations and Neutron Inelastic Scattering Measurements
arXiv:1903.08980 · doi:10.1103/PhysRevB.99.224304
Abstract
We have performed ab-initio lattice dynamics and molecular dynamics studies of Li2X (X=O, S and Se) to understand the ionic conduction in these compounds. The inelastic neutron scattering measurements on Li2O have been performed across its superionic transition temperature of about 1200 K. The experimental spectra show significant changes around the superionic transition temperature, which is attributed to large diffusion of lithium as well as its large vibrational amplitude. We have identified a correlation between the chemical pressure (ionic radius of X atom) and the superionic transition temperature. The simulations are able to provide the ionic diffusion pathways in Li2X.
arXiv comment25 Pages, 15 Figures
References in corpus (5)
- Superionicity and Polymorphism in Calcium Fluoride at High Pressure
- Influence of lattice dynamics on lithium-ion conductivity: A first-principles study
- High-pressure phases of group II difluorides: polymorphism and superionicity
- Comment on "High-pressure phases of group-II difluorides: Polymorphism and superionicity"
- Reply to "Comment on 'High-pressure phases of group-II difluorides: Polymorphism and superionicity' "