Abstract
Abstract It is known that high ionic conductivity in fluorite-structured materials is associated with thermally created Frenkel-type disorder at temperatures well-below the melting point. Using crystalline Li2O as a model system, we studied the mechanism of formation of Frenkel pairs at temperatures close to the transition to the fast-ionic phase, and ionic motion at temperatures above the transition point. The dynamical behaviour of lithium oxide has been studied using both lattice dynamics within the quasi-harmonic (QH) approximation and molecular dynamics (MD).
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