Thermal conductivity and oxygen tracer diffusion of yttria stabilized zirconia by molecular dynamics

Title: Thermal conductivity and oxygen tracer diffusion of yttria stabilized zirconia by molecular dynamics
Creator: Momenzadeh, Leila; Belova, Irina V.; Murch, Graeme E.
Relation: Defect and Diffusion Forum Vol. 407, p. 51-58
Publisher Link: http://dx.doi.org/10.4028/www.scientific.net/DDF.407.51
Publisher: Scientific Net
Resource Type: journal article
Date: 2021
Description: One of the most technologically beneficial engineering ceramics is yttria stabilized zirconia (YSZ). As a result, research interest about YSZ has been intensive for many years. In this study, the lattice thermal conductivity and oxygen diffusion coefficient of YSZ are investigated at different temperatures (from 700 K to 1300 K) and zero pressure with the Green-Kubo formalism. We find that the lattice thermal conductivity decreases as the temperature increases, particularly at low temperatures and it shows a slightly temperature independence at high temperatures. The results demonstrate that the YSZ has quite a low thermal conductivity compared with pure zirconia. We also show that the oxygen tracer diffusion coefficient, as calculated from the mean square displacements, has an activation energy of 0.85eV.
Subject: thermal conductivity; oxygen diffusion; temperature; zero pressure
Identifier: http://hdl.handle.net/1959.13/1449562
Identifier: uon:43694
Identifier: ISSN:1012-0386
Language: eng
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