Thermodiffusion and ion transport in doped ceria by molecular dynamics simulations

Title: Thermodiffusion and ion transport in doped ceria by molecular dynamics simulations
Creator: Grieshammer, Steffen; Belova, Irina V.; Murch, Graeme E.
Relation: Acta Materialia Vol. 210, Issue 15 May 2021, no. 116802
Publisher Link: http://dx.doi.org/10.1016/j.actamat.2021.116802
Publisher: Elsevier
Resource Type: journal article
Date: 2021
Description: We simulated thermodiffusion and ionic conductivity in doped ceria by molecular dynamics. Four approaches to estimate the ionic conductivity were applied using the auto-correlation function and collective displacement of oxygen ions, the tracer diffusion coefficient from the mean squared displacement, and the displacement in an electric field. The Green-Kubo method was applied to determine the mass-heat coupling cross-coefficients L and L of the Onsager transport matrix. This is the first calculation of these coefficients in an ionic compound. The simulated parameters are negative throughout the applied temperature range suggesting net transport of anions from a cold to a hot region in a temperature gradient. The results emphasize that the coupling between mass and heat transport in an oxygen ion electrolyte could have an impact for practical applications.
Subject: ionic diffusion; conductivity; molecular dynamics simulations; thermodiffusion; ceria
Identifier: http://hdl.handle.net/1959.13/1449185
Identifier: uon:43595
Identifier: ISSN:1359-6454
Language: eng
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