Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • 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
Finite-temperature lattice dynamics and superionic transition in ceria from first principles
Linkoping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden.
Linkoping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden..
2018 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 97, no 10, article id 104309Article in journal (Refereed) Published
Abstract [en]

Ab initio molecular dynamics (AIMD) in combination with the temperature dependent effective potential (TDEP) method has been used to go beyond the quasiharmonic approximation and study the lattice dynamics in ceria, CeO2, at finite temperature. The results indicate that the previously proposed connection between the B-1u phonon mode turning imaginary and the transition to the superionic phase in fluorite structured materials is an artifact of the failure of the quasiharmonic approximation in describing the lattice dynamics at elevated temperatures. We instead show that, in the TDEP picture, a phonon mode coupling to the E-u mode prevents the B-1u mode from becoming imaginary. We directly observe the superionic transition at high temperatures in our AIMD simulations and find that it is initiated by the formation of oxygen Frenkel pairs (FP). These FP are found to form in a collective process involving simultaneous motion of two oxygen ions.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2018. Vol. 97, no 10, article id 104309
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-225714DOI: 10.1103/PhysRevB.97.104309ISI: 000427982100003Scopus ID: 2-s2.0-85044445337OAI: oai:DiVA.org:kth-225714DiVA, id: diva2:1196726
Funder
Swedish Research Council, 2014-4750; 2014-5993
Note

QC 20180411 Funding Agency: Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU), Grant Number: 2009 00971 

Available from: 2018-04-11 Created: 2018-04-11 Last updated: 2018-04-11Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Skorodumova, Natalia V.
By organisation
Materials Science and Engineering
In the same journal
Physical Review B
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 2 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • 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