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

Anders Lindman (Institutionen för teknisk fysik, Material- och ytteori) ; Edit E. Helgee (Institutionen för teknisk fysik, Material- och ytteori) ; Göran Wahnström (Institutionen för teknisk fysik, Material- och ytteori)
Solid State Ionics (0167-2738). Vol. 252 (2013), p. 121-125.
[Artikel, refereegranskad vetenskaplig]

Density-functional theory (DFT) has been used to determine the structure and interface energy of different rigid body translations (RBTs) of the (210)10011 grain boundary (GB) in BaZrO3. 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)10011 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. (C) 2013 Elsevier B.V. All rights reserved.

Nyckelord: BaZrO3, Grain boundary, Space-charge model, Density-functional theory, Defect segregation, INITIO MOLECULAR-DYNAMICS, TOTAL-ENERGY CALCULATIONS, PROTON-CONDUCTING, BAZRO3, AUGMENTED-WAVE METHOD, BASIS-SET, OXIDES, STABILITY, CHEMISTRY, METALS



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Denna post skapades 2014-01-10. Senast ändrad 2015-11-25.
CPL Pubid: 192033

 

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Institutionen för teknisk fysik, Material- och ytteori (1900-2015)

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Materialvetenskap
Hållbar utveckling
Fysik

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C3SE/SNIC (Chalmers Centre for Computational Science and Engineering)

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