A phenomenological study of yttria-stabilized zirconia at 1300 K with the Green-Kubo formulation and equilibrium molecular dynamics

GV Huerta and A Kelle and S Kabelac, CHEMICAL PHYSICS, 485, 108-117 (2017).

DOI: 10.1016/j.chemphys.2017.01.011

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. (C) 2017 Elsevier B.V. All rights reserved.

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