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Atomic mechanisms of superionic conductivity in fluorite

Authors
Journal
Solid State Ionics
0167-2738
Publisher
Elsevier
Publication Date
Volume
180
Identifiers
DOI: 10.1016/j.ssi.2008.11.011
Keywords
  • Mechanisms
  • Molecular Dynamics
  • Fluorite
  • Ionic Conductivity

Abstract

Abstract The subsequent melting/crystallization of the two sub-lattices of CaF 2 is explored by molecular dynamics simulations. Both, heating from 100 K and cooling from 2500 K encompasses two transitions, i.e. the melting/recrystallization of the fluoride sub-lattice and the of whole crystal at different temperatures. Solid state F − ion conductivity is observed in a temperature range of about 1500–2000 K which reflects a reasonable agreement with the experiment. A systematic study of fluoride migration revealed the atomistic mechanisms of the spontaneous formation of Frenkel defects, followed by void translocation and terminated by recombination of interstitial fluoride ions and vacancies.

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