liu.seSearch for publications in DiVA
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Oxygen diffusion in ceria doped with rare-earth elements
KTH Royal Institute Technology, Sweden.
KTH Royal Institute Technology, Sweden.
KTH Royal Institute Technology, Sweden; Uppsala University, Sweden.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Show others and affiliations
2017 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, 13723-13730 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2017. Vol. 21, 13723-13730 p.
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-138469DOI: 10.1039/c6cp06460dISI: 000402488300037PubMedID: 28497151OAI: oai:DiVA.org:liu-138469DiVA: diva2:1111759
Note

Funding Agencies|Swedish Energy Agency (STEM) [35515-1]; Carl Tryggers Foundation [CTS 14: 433]; Swedish Research Council (VR) [2014-5993, 2014-4750]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; [LM2015070]

Available from: 2017-06-19 Created: 2017-06-19 Last updated: 2017-06-19

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Simak, Sergey
By organisation
Theoretical PhysicsFaculty of Science & Engineering
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 436 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf