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

Autor:	Prabhatasree Goel, M. K. Gupta, Baltej Singh, R. Mittal, Stéphane Rols, S. L. Chaplot
Rok vydání:	2019
Předmět:	Materials science Ionic radius chemistry Transition temperature Physics::Atomic and Molecular Clusters Ab initio Ionic conductivity chemistry.chemical_element Neutron Lithium Inelastic scattering Molecular physics Inelastic neutron scattering
Zdroj:	Physical Review B. 99
ISSN:	2469-9969 2469-9950
DOI:	10.1103/physrevb.99.224304
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e470a77b7bb74d4eb44bc538a19e18a5 https://doi.org/10.1103/physrevb.99.224304 Zobrazit plný text záznamu