uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • 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
Ionic conductivity in Gd-doped CeO2: Ab initio color-diffusion nonequilibrium molecular dynamics study
KTH Royal Inst Technol, Mat Sci & Engn, S-10044 Stockholm, Sweden..
KTH Royal Inst Technol, Mat Sci & Engn, S-10044 Stockholm, Sweden..
Linkoping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden..
Linkoping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden..
Show others and affiliations
2016 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 93, no 2, 024102Article in journal (Refereed) Published
Resource type
Text
Abstract [en]

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.

Place, publisher, year, edition, pages
2016. Vol. 93, no 2, 024102
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-275545DOI: 10.1103/PhysRevB.93.024102ISI: 000367662100002OAI: oai:DiVA.org:uu-275545DiVA: diva2:900644
Funder
Swedish Energy Agency, 355151Carl Tryggers foundation , CTS 14:433Swedish Research Council, 2014-5993Swedish Research Council, 2014-4750Swedish Research Council, 2014-4750Swedish National Infrastructure for Computing (SNIC)
Available from: 2016-02-04 Created: 2016-02-04 Last updated: 2017-11-30Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Skorodumova, Natalia V.

Search in DiVA

By author/editor
Skorodumova, Natalia V.
By organisation
Materials Theory
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 366 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • 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