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Ionic conductivity ...
Ionic conductivity in Gd-doped CeO2 : Ab initio color-diffusion nonequilibrium molecular dynamics study
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- Nilsson, Johan O. (författare)
- KTH,Materialvetenskap,KTH Royal Inst Technol, Mat Sci & Engn, S-10044 Stockholm, Sweden.,KTH Royal Institute Technology, Sweden
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- Vekilova, Olga Yu (författare)
- KTH,Materialvetenskap,KTH Royal Inst Technol, Mat Sci & Engn, S-10044 Stockholm, Sweden.,KTH Royal Institute Technology, Sweden
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- Hellman, Olle (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Klarbring, Johan (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Simak, Sergey (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Skorodumova, Natalia V. (författare)
- Uppsala universitet,KTH,Materialvetenskap,Materialteori,KTH Royal Inst Technol, Mat Sci & Engn, S-10044 Stockholm, Sweden.,KTH Royal Institute Technology, Sweden; Uppsala University, Sweden
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(creator_code:org_t)
- American Physical Society, 2016
- 2016
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 93:2, s. 024102-
- Relaterad länk:
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https://liu.diva-por... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- A first-principles nonequilibrium molecular dynamics (NEMD) study employing the color-diffusion algorithm has been conducted to obtain the bulk ionic conductivity and the diffusion constant of gadolinium-doped cerium oxide (GDC) in the 850-1150 K temperature range. Being a slow process, ionic diffusion in solids usually requires simulation times that are prohibitively long for ab initio equilibrium molecular dynamics. The use of the color-diffusion algorithm allowed us to substantially speed up the oxygen-ion diffusion. The key parameters of the method, such as field direction and strength as well as color-charge distribution, have been investigated and their optimized values for the considered system have been determined. The calculated ionic conductivity and diffusion constants are in good agreement with available experimental data.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- TOTAL-ENERGY CALCULATIONS
- MONTE-CARLO SIMULATION
- WAVE BASIS-SET
- ELECTRICAL-PROPERTIES
- CERIA
- ELECTROLYTES
- METALS
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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