Dopant clustering and correlated oxygen migration in conditionally stabilized zirconia electrolytes

Steven P. Miller; Brett I. Dunlap; Amy S. Fleischer

doi:10.1115/1.4029082

Dopant clustering and correlated oxygen migration in conditionally stabilized zirconia electrolytes

Steven P. Miller, Brett I. Dunlap, Amy S. Fleischer

Research output: Contribution to journal › Article › peer-review

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Abstract

Molecular dynamics (MD) simulation of yttria/scandia-stabilized zirconia (SSZ) with variably distributed Y/Sc dopant ions shows that energy is minimized when the dopants are uniformly spread apart, provided that the lattice maintains cubic fluorite symmetry. In contrast, highly clustered dopants are found to destabilize the cubic phase due to the presence of large regions of dopant-free zirconia. Computed oxygen diffusion coefficients and conductivity values consistently show that the Haven ratio is always less than one, indicating that correlation effects influence the motion of oxygen ions and vacancies. In addition, it is seen that the conductivity of crystals with noncubic symmetry is markedly anisotropic.

Original language	English
Article number	21003
Journal	Journal of Fuel Cell Science and Technology
Volume	12
Issue number	2
DOIs	https://doi.org/10.1115/1.4029082
State	Published - 1 Apr 2015
Externally published	Yes

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abstract = "Molecular dynamics (MD) simulation of yttria/scandia-stabilized zirconia (SSZ) with variably distributed Y/Sc dopant ions shows that energy is minimized when the dopants are uniformly spread apart, provided that the lattice maintains cubic fluorite symmetry. In contrast, highly clustered dopants are found to destabilize the cubic phase due to the presence of large regions of dopant-free zirconia. Computed oxygen diffusion coefficients and conductivity values consistently show that the Haven ratio is always less than one, indicating that correlation effects influence the motion of oxygen ions and vacancies. In addition, it is seen that the conductivity of crystals with noncubic symmetry is markedly anisotropic.",

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AB - Molecular dynamics (MD) simulation of yttria/scandia-stabilized zirconia (SSZ) with variably distributed Y/Sc dopant ions shows that energy is minimized when the dopants are uniformly spread apart, provided that the lattice maintains cubic fluorite symmetry. In contrast, highly clustered dopants are found to destabilize the cubic phase due to the presence of large regions of dopant-free zirconia. Computed oxygen diffusion coefficients and conductivity values consistently show that the Haven ratio is always less than one, indicating that correlation effects influence the motion of oxygen ions and vacancies. In addition, it is seen that the conductivity of crystals with noncubic symmetry is markedly anisotropic.

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Dopant clustering and correlated oxygen migration in conditionally stabilized zirconia electrolytes

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