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Oxygen diffusion in ceria doped with rare-earth elements
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala, Sweden.
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2017 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, p. 13723-13730Article 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 Society of Chemistry, 2017. Vol. 21, p. 13723-13730
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-209062DOI: 10.1039/c6cp06460dISI: 000402488300037PubMedID: 28497151Scopus ID: 2-s2.0-85021955776OAI: oai:DiVA.org:kth-209062DiVA, id: diva2:1112171
Funder
Swedish Energy Agency, 35515-1Carl Tryggers foundation , CTS 14: 433Swedish Research Council, 2014-5993 2014-4750
Note

QC 20170620

Available from: 2017-06-20 Created: 2017-06-20 Last updated: 2018-02-27Bibliographically approved

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Nilsson, Johan O.Leetmaa, MikaelVekilova, Olga Yu.Skorodumova, Natalia V.
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