Oxygen diffusion in yttria stabilised zirconia—experimental results and molecular dynamics calculations

Kilo, Martin; Argirusis, Christos; Borchardt, Günter; Jackson, Robert A.

doi:10.1039/b300151m

Cited by 241 publications

(236 citation statements)

References 33 publications

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“…Specifically, though increasing yttrium content boosts the mobile charge carriers ͑oxygen vacancies͒, ionic conduction decreases above 8 mol % Y 2 O 3 . Additionally, though materials above 9 mol % Y 2 O 3 show minimal ionic conduction losses with aging at typical SOFC operating temperatures ͑usually Ͼ1000 K͒, materials below this level of yttrium experience radical decreases in ionic conductivity.…”

Section: Introductionmentioning

confidence: 99%

“…Additional theoretical first-principles work which helps characterize the ionic conductivity of YSZ as a function of direct atom-atom and atom-defect interactions is of interest. It has been suggested that extended aggregations of vacancies larger than can be realistically simulated using molecular dynamics 3 may give insight into experimental diffusion and conductivity results. 5 Methods that can include extended atomic features Ͼ1 nm are necessary.…”

Section: Introductionmentioning

confidence: 99%

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First-principles thermodynamic modeling of atomic ordering in yttria-stabilized zirconia

2010

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Yttria-stabilized zirconia ͑YSZ͒ is modeled using a cluster expansion statistical thermodynamics method built upon a density-functional theory database. The reliability of cluster expansions in predicting atomic ordering is explored by comparing with the extensive experimental database. The cluster expansion of YSZ is utilized in lattice Monte Carlo simulations to compute the ordering of dopant and oxygen vacancies as a function of concentration. Cation dopants show a strong tendency to aggregate and vacate significantly sized domains below 9 mol % Y 2 O 3 , which is likely important for YSZ aging processes in ionic conductivity. Evolution of vibrational and underlying electronic properties as a function of Y doping is explored.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

First-principles thermodynamic modeling of atomic ordering in yttria-stabilized zirconia

2010

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“…The activation energy of 0.91 eV is on the low end of literature values for oxygen ion diffusion in YSZ. [31][32][33] Knowing the bulk resistance value for a 5 μm YSZ electrolyte, we can also calculate the resistance for a 10 μm YSZ electrolyte. The part of the ohmic resistance due to the cathode contact resistance is then calculated using the following formula:…”

Section: Resultsmentioning

confidence: 99%

Analysis of the Cathode Electrical Contact in SOFC Stacks

Kennouche

Fang

Blum

et al. 2018

J. Electrochem. Soc.

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The cathode contact layer is a critical component in solid oxide fuel cell stacks and one possible cause of degradation. Even though this layer and its interfaces are responsible for a large proportion of the ohmic resistance, it is generally difficult to identify the degradation without carrying out an autopsy of the stack. As a non-destructive method, electrochemical impedance spectroscopy is used in this work to investigate in-depth the cathode contact and its evolution with the support of distribution of relaxation time and differences in impedance spectra analyses between 650 • C and 800 • C. By purposefully building a stack with a reduced cathode contact area, the electrochemical resistance of the contact is evaluated and its frequency response identified. Through measurements at various operating conditions the different peaks of the distribution of relaxation time analysis are identified and related to physical phenomena within the cell. These findings are then applied to a stack with a standard contact area in order to explain the degradation behavior observed upon dismounting from the test bench.

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“…A finely tuned ZrO 2 and Y 2 O 3 interatomic potential that describes the entire Zr 1−x Y x O 2−x/2 system, with x/2 being the Y 2 O 3 dopant concentration of YSZ has to be established. According to the reported literature (Bush et al, 1994;Devanathan et al, 2006;Dwivedi et al, 1990;Fisher et al, 1998Fisher et al, , 1999Khan et al, 1998;Kilo et al, 2003;Lau et al, 2011;Lewis et al, 1985;Li et al, 1995;Minervini et al, 2000;Okazaki et al, 1994;Sawaguchi et al, 2000;Schelling et al, 2001;Shimojo et al, 1992;;van Duin et al, 2008;Yamamura et al, 1999;Zacate et al, 2000), the typical "semi-empirically" fitted properties of ZrO 2 and Y 2 O 3 crystals that are chosen for the fitting dataset can be the lattice parameters, lattice elastic properties, dielectric constants, defect formation energies (e.g. vacancies and interstitials), and phonon frequencies of cubic (c-ZrO 2 , space group Fm3m), tetragonal (t-ZrO 2 , space group P42/nmc) (Ackermann et al, 1975;Aldebert et al, 1985;Boysen et al, 1991;Dash et al, 2004;Howard et al, 1988;Smith et al, 1965;Zhao et al, 2002;), monoclinic (m-ZrO2, space group P2 1 /c ), and yttria (Baller et al, 2000; (Bogicevic et al, 2001).…”

Section: Interatomic Potentialsmentioning

confidence: 99%

“…The Roles of Classical Molecular Dynamics Simulation in Solid Oxide Fuel Cells 345 intensively studied using classical MD simulations (Devanathan et al, 2006;Fisher et al, 1998Fisher et al, , 1999Khan et al, 1998;Kilo et al, 2003;Lau et al, 2011;Li et al, 1995;Okazaki et al, 1994;Sawaguchi et al, 2000;Schelling et al, 2001;Shimojo et al, 1992;van Duin et al, 2008;Yamamura et al, 1999) in the past few years.…”

Section: Wwwintechopencommentioning

confidence: 99%