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Oxygen diffusion in...
Oxygen diffusion in ceria doped with rare-earth elements
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- Nilsson, Johan O. (author)
- KTH,Materialvetenskap,KTH Royal Institute Technology, Sweden,KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden
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- Leetmaa, Mikael (author)
- KTH,Materialvetenskap,KTH Royal Institute Technology, Sweden,KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden
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- Vekilova, Olga Yu. (author)
- Uppsala universitet,KTH,Materialvetenskap,Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala, Sweden,KTH Royal Institute Technology, Sweden; Uppsala University, Sweden,Materialteori,KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden,olga.vekilova@physics.uu.se
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- Simak, Sergey (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Linkoping Univ, Dept Phys Chem & Biol IFM, S-58183 Linkoping, Sweden
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- Skorodumova, Natalia V. (author)
- Uppsala universitet,KTH,Materialvetenskap,Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala, Sweden,KTH Royal Institute Technology, Sweden; Uppsala University, Sweden,Materialteori,KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden
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(creator_code:org_t)
- 2017
- 2017
- English.
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In: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry. - 1463-9076 .- 1463-9084. ; 21, s. 13723-13730
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Abstract
Subject headings
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- We examine the effects of the dopant type and the dopant distribution on the ion diffusion in ceria doped with rare-earth elements (Pr, Nd, Pm, Sm, Eu, and Gd). Diffusion is simulated by means of a Kinetic Monte Carlo method using input transition rates derived from diffusion barriers calculated in the framework of density functional theory (DFT). Based on diffusion simulations, we discuss the characteristics of the dopants in terms of the diffusion barriers, and study oxygen ion trajectories for different dopants and distributions. Our simulations show a trend of increasing ion diffusivity with increasing atomic number for all distributions.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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