On the nature of the conductivity maximum in zirconia-based solid electrolytes

Ioffe, A.; Rutman, D. S.; Karpachov, S.V.

doi:10.1016/0013-4686(78)80110-8

Cited by 99 publications

(58 citation statements)

References 11 publications

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“…Ioffe rt al. [18] reported for ZY17 and ZY24.5 E,, values of 85 and 108 kJ mol ' respectively in the temperature range of IlOO-1300K. The differences we have found between E,, of bulk and grain boundary can therefore be explained very well in terms of Y segregation to the grain boundary.…”

Section: Grain Boundary Composition Of Pure Zy17supporting

confidence: 44%

AES/STEM grain boundary analysis of stabilized zirconia ceramics

Winnubst

Kroot

Burggraaf

1983

Journal of Physics and Chemistry of Solids

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A~~act-Semi~uantitative Auger Electron Spectroscopy (AES) on pure monophasic (Z~*)~.~(YO,.~~,,, was used to determine the chemical composition of the grain boundaries. Grain boundary enrichment with Y was observed with an enrichment factor of about 1.5. The difference in activation energy of the ionic conductivity of the grain boundary compared with the bulk can be explained by the Y segregation.When B&O3 is introduced into this material and second phase appears along the grain boundaries of the cubic main phase. Energy dispersive X-ray.analysis (EDS) on a scanning transmission electron microscope (STEM) shows an enrichment of bismuth at the grain boundaries of this second phase.

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Section: Grain Boundary Composition Of Pure Zy17supporting

confidence: 44%

AES/STEM grain boundary analysis of stabilized zirconia ceramics

Winnubst

Kroot

Burggraaf

1983

Journal of Physics and Chemistry of Solids

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“…8c, the simple interatomic potential from Table 1 can provide a consistent qualitative feature, a conductivity maximum, which is observed in experiments (Arachi et al, 1999;Badwal et al, 1992;Hull, 2009;Ioffe, 1978) and Kinetic Monte Carlo simulation in Fig. 8a (Krishnamurthy et al, 2004).…”

Section: Y 2 O 3 -Dopant Concentration Dependent Self Diffusion Asupporting

confidence: 73%

“…The vacancies, through the coupled interactions among the vacancies and ions in these different alloys can dramatically affect the structural, thermal, mechanical and electrical properties of the system. Furthermore, the optimum ionic conductivity of each alloy varies with synthesis route and sintering conditions due to the resultant diverse local morphologies and microstructures (Badwal et al, 1992;Butz et al, 2006;Chen et al, 2002;Fukui et al, 2004;Ioffe et al, 1978;Korte et al, 2008;Zhang et al, 2007;Zhu et al, 2005). Thus a variety of different morphologies and microstructures of YSZ can be found in experiments (Badwal et al, 1992;Butz et al, 2006;Chen et al, 2002;Cheng et al, 2011;Etsell et al, 1970;Fukui et al, 2004;Ioffe et al, 1978;Korte et al, 2008;Lashtabeg et al, 2006;Zhang et a., 2007;Zhu et al, 2005).…”

Section: Wwwintechopencommentioning

confidence: 99%

The Roles of Classical Molecular Dynamics Simulation in Solid Oxide Fuel Cells

Lau¹,

Dunlap²

2012

Molecular Dynamics - Theoretical Developments and Applications in Nanotechnology and Energy

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“…At room temperature it adopts a monoclinic (m) structure which upon heating undergoes phase transitions to tetragonal concentration is still debated, 11 however X-ray diffraction data suggests that 8mol% is the minimum concentration at which the cubic phase is stable at room temperature [12][13][14] . At 40mol%, the ordered compound Zr 3 Y 4 O 12 is formed [15][16][17] .…”

Section: Introductionmentioning

confidence: 99%

Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study

et al. 2015

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Keywords: solid oxide fuel cell, yttria stabilised zirconia, cubic zirconia, bixbyite yttria, ab initio, density functional theory, empirical potential, Born-Mayer-Huggins, point charge model, phonons, harmonic approximation. been observed in either X-ray or neutron diffraction experiments. The prediction of local defect structure and the interaction between defects is therefore of great interest. This has not been possible to date as the number of possible defect topologies is very large and to perform reliable total energy calculations for all of them would be prohibitively expensive. Previous theoretical studies have only considered a selection of representative structures. In this study, a comprehensive search for low energy defect structures using a combined classical modelling and density functional theory approach is used to identify the low energy isolated defect structures at the dilute limit, 3.2mol%. Through analysis of energetics computed using the best available Born-Mayer-Huggins empirical potential model, a point charge model, DFT, and a local strain energy estimated in the harmonic approximation, the main chemical and physical descriptors that correlate to the low energy DFT structures are discussed. It is found that the empirical potential model reproduces a general trend of increasing DFT energetics across a series of locally strain relaxed structures, but is unreliable both in predicting some incorrect low energy structures, and 3 in finding some meta-stable structures to be unstable. A better predictor of low energy defect structures is found to be the total electrostatic energy of a simple point charge model calculated at the unrelaxed geometries of the defects. In addition, the strain relaxation energy is estimated effectively in the harmonic approximation to the imaginary phonon modes of undoped c-ZrO 2 , but is found to be unimportant in determining the low energy defect structures. These results allow us to propose a set of easily computed descriptors that can be used to identify the low energy YSZ defect structures, negating the combinatorial complexity and number of defect structures that need to be considered. Abstract

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On the nature of the conductivity maximum in zirconia-based solid electrolytes

Cited by 99 publications

References 11 publications

AES/STEM grain boundary analysis of stabilized zirconia ceramics

AES/STEM grain boundary analysis of stabilized zirconia ceramics

The Roles of Classical Molecular Dynamics Simulation in Solid Oxide Fuel Cells

Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study

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