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Alexey V. Rozhkov, Stanislav K. Ignatov, Evgeny V. Suleimanov
Potential parameters
for evaluating the activation characteristics of ion diffusion in solid
electrolytes based on stabilized zirconium oxide
Abstract
Abstract. The activation energy values of oxygen ion
diffusion in yttria-stabilized zirconia (one of the most promising solid
electrolytes for fuel cell technologies), estimated in molecular dynamics
studies with the classical Buckingham potential, turn out to be significantly
lower than experimental ones. A possible reason is the incorrect calibration of
the potential, the parameters of which were selected earlier using simple model
systems. In this paper, three sets of potential parameters have been developed
based on the calibration of the interatomic potential based on the results of
periodic DFT calculation in an extended system. The results of molecular
dynamic modeling using the developed parameter sets reproduce much better the
experimental values of activation energies with a variation of the molar
fraction of the dopant in a solid electrolyte.
Key words:solid
electrolytes, stabilized zirconium oxide, diffusion in solids, molecular
dynamics, Buckingham potential
Copyright (C) Chemistry Dept., Moscow State University, 2002
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