Velocity correlation between mobile Ag ions in Ag β-alumina by MD calculation

Velocity correlation between mobile Ag ions in Ag β-alumina by MD calculation The diffusional motion of mobile Ag ions was studied by molecular dynamics (MD) simulation in the super ionic conductor Ag β-alumina. The diffusion coefficient of Ag ion was estimated from the mean square displacement and the velocity correlation function, especially from the cross-correlation among the Ag ions. The velocity auto-correlation and cross-correlation functions exhibited approximately similar contribution to the Ag ionic diffusion at 300 K. The result of cross-correlation occurring cooperative ionic motion provided a qualitative explanation for the super ionic conduction. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Solid State Ionics Elsevier

Velocity correlation between mobile Ag ions in Ag β-alumina by MD calculation

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Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
0167-2738
eISSN
1872-7689
D.O.I.
10.1016/j.ssi.2018.01.021
Publisher site
See Article on Publisher Site

Abstract

The diffusional motion of mobile Ag ions was studied by molecular dynamics (MD) simulation in the super ionic conductor Ag β-alumina. The diffusion coefficient of Ag ion was estimated from the mean square displacement and the velocity correlation function, especially from the cross-correlation among the Ag ions. The velocity auto-correlation and cross-correlation functions exhibited approximately similar contribution to the Ag ionic diffusion at 300 K. The result of cross-correlation occurring cooperative ionic motion provided a qualitative explanation for the super ionic conduction.

Journal

Solid State IonicsElsevier

Published: Apr 1, 2018

References

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