Direct evidence of potential barriers at grain boundaries in Y-doped BaZrO3 from dc-bias dependence measurements

Iguchi, Fumitada; Chen, Chien-Ting; Yugami, Hiroo; Kim, Sangtae

doi:10.1039/c1jm12685g

Cited by 84 publications

(72 citation statements)

References 23 publications

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“…Potential barriers around 0.65 V were obtained at temperatures below 900 K under wet conditions, which is consistent with experimental results [6,8,[11][12][13][14][15][16]. At these temperatures the excess core charge, and thereby the potential, is here found to be due only to protons.…”

Section: Discussionsupporting

confidence: 78%

“…6. The space-charge potential is about 0.65 V below 900 K under wet conditions which is consistent with experimental results [6,8,[11][12][13][14][15][16]. Under dry conditions the potential is slightly lower by a value of 0.05-0.1 V. A similar difference in the potential barrier height between dry and wet conditions was found experimentally by Shirpour et al [16].…”

Section: Space-charge Calculationssupporting

confidence: 81%

“…In turn, the potential depletes the surrounding regions of mobile charge carriers thus limiting the conductivity [9,10]. The spacecharge model has been applied to BaZrO 3 by several research groups where the space-charge potentials have been determined based on both experiments [6,8,[11][12][13][14][15][16] and theoretical modeling [17][18][19][20][21].…”

Section: Introductionmentioning

confidence: 99%

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Theoretical modeling of defect segregation and space-charge formation in the BaZrO3 (210)[001] tilt grain boundary

2013

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Density-functional theory (DFT) has been used to determine the structure and interface energy of different rigid body translations (RBTs) of the (210)[001] grain boundary (GB) in BaZrO 3 . There exist several different stable structures with almost equally low interfacial energy. Segregation energies of protons and oxygen vacancies have been determined for the most stable (210)[001] grain boundary structure. The results suggest that both defect species favor segregation to the same site at the boundary interface with minimum segregation energies of −1.45 eV and −1.32 eV for vacancies and protons respectively. The segregation energies have been used in a thermodynamic space-charge model to obtain equilibrium defect concentrations and space-charge potentials at a 10 % dopant concentration. Space-charge potential barriers around 0.65 V were obtained at intermediate temperatures under hydrated conditions, where protons are the main contributor to the excess core charge. The potential is slightly lower under dry conditions.

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Section: Discussionsupporting

confidence: 78%

Section: Space-charge Calculationssupporting

confidence: 81%

Section: Introductionmentioning

confidence: 99%

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Theoretical modeling of defect segregation and space-charge formation in the BaZrO3 (210)[001] tilt grain boundary

2013

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“…Polycrystalline samples do however display significantly lower conductivity which is caused by resistive grain boundaries (GBs) [1,3,4]. This has recently been interpreted in terms of the space-charge model by several research groups [5][6][7][8][9][10][11][12][13]. This model assumes that positively charged defects, such as oxygen vacancies, accumulate at the GB core and thereby give rise to an electrostatic potential.…”

Section: Introductionmentioning

confidence: 99%

Oxygen vacancy segregation in grain boundaries of BaZrO3 using interatomic potentials

et al. 2013

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We have used classical interatomic potentials to determine the structure, interface energy and oxygen vacancy segregation energies of eight different grain boundaries (GBs) in BaZrO 3 with tilt axis [110]. Two of these have been studied previously with density functional theory and the agreement is satisfactory. The results suggest that oxygen vacancies prefer to reside near the boundary interface for all these GBs. The minimum segregation energies range between −1.86 eV and −0.57 eV, and the typical core width is about 10Å. The resulting depletion layers have been evaluated using a thermodynamic space-charge model. Space-charge potential barriers between 0.2-0.8 eV were obtained with dopant concentrations of 5 % and 10 %.

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“…[22,23] As a consequence both ptype as well as oxygen-vacancy conductivities are depressed; the same is true for the proton-conductivity in OH-containing perovskites. [24,25] The increased n-type conductivity is observed at low oxygen partial pressure in SrTiO 3 . In CeO 2 this is the leading effect.…”

Section: Heterogeneous Dopingmentioning

confidence: 99%

Doping Strategies in Inorganic and Organic Materials

Maier

2017

Zeitschrift anorg allge chemie

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Direct evidence of potential barriers at grain boundaries in Y-doped BaZrO3 from dc-bias dependence measurements

Cited by 84 publications

References 23 publications

Theoretical modeling of defect segregation and space-charge formation in the BaZrO3 (210)[001] tilt grain boundary

Theoretical modeling of defect segregation and space-charge formation in the BaZrO3 (210)[001] tilt grain boundary

Oxygen vacancy segregation in grain boundaries of BaZrO3 using interatomic potentials

Doping Strategies in Inorganic and Organic Materials

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