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Oxygen vacancy segregation in grain boundaries of BaZrO3 using interatomic potentials

Anders Lindman (Institutionen för teknisk fysik, Material- och ytteori) ; Edit E. Helgee (Institutionen för teknisk fysik, Material- och ytteori) ; B. Joakim Nyman (Institutionen för teknisk fysik, Material- och ytteori) ; Göran Wahnström (Institutionen för teknisk fysik, Material- och ytteori)
Solid State Ionics (0167-2738). Vol. 230 (2013), p. 27-31.
[Artikel, refereegranskad vetenskaplig]

We have used classical interatomic potentials to determine the structure, interface energy and oxygen vacancy segregation energies of eight different grain boundaries (GBs) in BaZrO3 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 10 Å. The resulting depletion layers have been evaluated using a thermodynamic space-charge model. Space-charge potential barriers between 0.2 and 0.8 eV were obtained with dopant concentrations of 5% and 10%.

Nyckelord: BaZrO3, Grain boundary, Space-charge model, Interatomic potential, Oxygen vacancy segregation



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Denna post skapades 2013-01-07. Senast ändrad 2015-07-28.
CPL Pubid: 169361

 

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