Details
| Original language | English |
|---|---|
| Pages (from-to) | 108-117 |
| Number of pages | 10 |
| Journal | Chemical Physics |
| Volume | 485-486 |
| Early online date | 1 Feb 2017 |
| Publication status | Published - 1 Mar 2017 |
Abstract
In this study, we analyze the transport mechanisms in different yttria-stabilized zirconia compositions as an example for an ionic solid at 1300 K and zero pressure with EMD and the Green-Kubo formulation. As it can be interpreted from the partial and the total correlation functions of the micro fluxes, a certain amount of anions should be given to activate the diffusion of other anions. An incomplete vacancy diffusion favors the coupled effect of heat and diffusion. The heat conduction decreases for higher concentration of vacancies and the optimum of the diffusion is reproducible with this method. We predict a minimum of the thermo-diffusion conductivity at 10 mol% Y2O3. The understanding of the heat and electrical conduction of ionic solids and of the couple effect is essential in systems, where the gradients of different kind of forces are present.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Chemical Physics, Vol. 485-486, 01.03.2017, p. 108-117.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - A phenomenological study of yttria-stabilized zirconia at 1300 K with the Green-Kubo formulation and equilibrium molecular dynamics
AU - Valadez Huerta, G.
AU - Kabelac, S.
AU - Kelle, A.
N1 - Publisher Copyright: © 2017 Elsevier B.V. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2017/3/1
Y1 - 2017/3/1
N2 - In this study, we analyze the transport mechanisms in different yttria-stabilized zirconia compositions as an example for an ionic solid at 1300 K and zero pressure with EMD and the Green-Kubo formulation. As it can be interpreted from the partial and the total correlation functions of the micro fluxes, a certain amount of anions should be given to activate the diffusion of other anions. An incomplete vacancy diffusion favors the coupled effect of heat and diffusion. The heat conduction decreases for higher concentration of vacancies and the optimum of the diffusion is reproducible with this method. We predict a minimum of the thermo-diffusion conductivity at 10 mol% Y2O3. The understanding of the heat and electrical conduction of ionic solids and of the couple effect is essential in systems, where the gradients of different kind of forces are present.
AB - In this study, we analyze the transport mechanisms in different yttria-stabilized zirconia compositions as an example for an ionic solid at 1300 K and zero pressure with EMD and the Green-Kubo formulation. As it can be interpreted from the partial and the total correlation functions of the micro fluxes, a certain amount of anions should be given to activate the diffusion of other anions. An incomplete vacancy diffusion favors the coupled effect of heat and diffusion. The heat conduction decreases for higher concentration of vacancies and the optimum of the diffusion is reproducible with this method. We predict a minimum of the thermo-diffusion conductivity at 10 mol% Y2O3. The understanding of the heat and electrical conduction of ionic solids and of the couple effect is essential in systems, where the gradients of different kind of forces are present.
UR - http://www.scopus.com/inward/record.url?scp=85012266399&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2017.01.011
DO - 10.1016/j.chemphys.2017.01.011
M3 - Article
AN - SCOPUS:85012266399
VL - 485-486
SP - 108
EP - 117
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
ER -