Journal
ACTA MATERIALIA
Volume 56, Issue 6, Pages 1366-1373Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2007.11.027
Keywords
diffusion mechanism; correlation factor; superionic conductor; molecular dynamics; Monte Carlo method
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The high-temperature superionic phase of lithium oxide is characterized by a high concentration of Frenkel defects and a diffusion mechanism involving several types of atomic jumps. We have calculated the tracer-correlation factor and analyzed the migration paths of the Li ions obtained by molecular dynamics (MD). A kinetic Monte Carlo code, simulating the lithium vacancy diffusion, has been developed and used to predict the correlation factor as a function of the atomic fraction of defects. There is a good agreement with the result directly obtained by MD. The analysis of the jump paths shows that the direct exchange between a vacancy and a migrating atom is the main part of the diffusion mechanism. The other atomic jumps, although complex, mostly imply vacancies. The Li+ fast-diffusion proceeds by a vacancy mechanism involving several jump types. (C) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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