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Kinetic Monte Carlo Investigation of the Effects of Vacancy Pairing on Oxygen Diffusivity in Yttria-Stabilized Zirconia

Published online by Cambridge University Press:  17 October 2011

Brian S. Good
Brian S. Good*
Affiliation:
Materials and Structures Division NASA Glenn Research Center, Cleveland, OH, USA.
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Abstract

Yttria-stabilized zirconia’s high oxygen diffusivity and corresponding high ionic conductivity, and its structural stability over a broad range of temperatures, have made the material of interest for use in a number of applications, for example, as solid electrolytes in fuel cells. At low concentrations, the stabilizing yttria also serves to increase the oxygen diffusivity through the presence of corresponding oxygen vacancies, needed to maintain charge neutrality. At higher yttria concentration, however, diffusivity is impeded by the larger number of relatively high energy migration barriers associated with yttrium cations. In addition, there is evidence that oxygen vacancies preferentially occupy nearest-neighbor sites around either dopant or Zr cations, further affecting vacancy diffusion. We present the results of ab initio calculations that indicate that it is energetically favorable for oxygen vacancies to occupy nearest-neighbor sites adjacent to Y ions, and that the presence of vacancies near either species of cation lowers the migration barriers. Kinetic Monte Carlo results from simulations incorporating this effect are presented and compared with results from simulations in which the effect is not present.

Keywords

diffusionZrY
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1331: Symposium K – Frontiers of Solid-State Ionics , 2011 , mrss11-1331-k05-04
Copyright
Copyright © Materials Research Society 2011

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