Analysis of thermotransport and thermal and ionic conductivity in doped lanthanum gallate (LSGM) using molecular dynamics

Momenzadeh, Leila; Belova, Irina V.; Murch, Graeme E.

Title: Analysis of thermotransport and thermal and ionic conductivity in doped lanthanum gallate (LSGM) using molecular dynamics
Creator: Momenzadeh, Leila; Belova, Irina V.; Murch, Graeme E.
Relation: ARC.DP170101812 http://purl.org/au-research/grants/arc/DP170101812 & DP200101969 http://purl.org/au-research/grants/arc/DP200101969
Relation: Solid State Ionics Vol. 377, Issue April 2022, no. 115881
Publisher Link: http://dx.doi.org/10.1016/j.ssi.2022.115881
Publisher: Elsevier
Resource Type: journal article
Date: 2022
Description: The lattice thermal conductivity, ionic conductivity and thermotransport of doped lanthanum gallate (LSGM) were investigated using molecular dynamics (MD) using the Green-Kubo formalism across a wide temperature range. The lattice thermal conductivity was estimated by the heat current autocorrelation function directly from the simulation. Data from the autocorrelation function and the tracer diffusion coefficient of the mean squared displacement were used to calculate the ionic conductivity. The Green-Kubo formalism was employed to calculate the Onsager cross-coefficients (LAq and LqA). The results showed that the concentration of the dopant had a significant effect on both the thermotransport and the ionic conductivity. The results of this study demonstrated good agreement with the available experimental and theoretical data.
Subject: phonon thermal conductivity; molecular dynamics; Green-Kubo formalism; heat current autocorrelation function; LSGM; oxygen tracer diffusion
Identifier: http://hdl.handle.net/1959.13/1487271
Identifier: uon:52101
Identifier: ISSN:0167-2738
Language: eng
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