Lithium diffusion in Li2X (X = O, S, and Se): Ab initio simulations and inelastic neutron scattering measurements

Article

关键词: SOLID ELECTROLYTES;    SUPERIONIC CONDUCTIVITY;    MOLECULAR-DYNAMICS;    THERMAL-EXPANSION;    PHASE-TRANSITION;    ION CONDUCTORS;    DISORDER;    BATTERY;    TRANSPORT;    ORIGIN;   

DOI  :  10.1103/PhysRevB.99.224304

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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