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
The self-consistent ab initio lattice dynamical method
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
2009 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 44, no 3, 888-894 p.Article in journal (Refereed) Published
Abstract [en]

We describe a method for calculating temperature dependent phonon spectra self consistently from first principles. The method combines concepts from Born's self-consistent phonon approach with ab initio calculations of accurate interatomic forces in a supercell. Test calculations on the high temperature bcc phase of Ti, Zr, Hf, Sc and Y. as representative examples, reproduce the observed high temperature phonon frequencies with good accuracy. By use of an embedded atom potential we demonstrate the method's relevance in calculating approximate critical temperatures of solid-solid phase transitions for the hcp to bcc transition in Zr.

Place, publisher, year, edition, pages
2009. Vol. 44, no 3, 888-894 p.
Keyword [en]
Self-consistent, Phonon calculation, Anharmonic, Phase transition, SCAILD, Phonon-phonon interaction
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-137375DOI: 10.1016/j.commatsci.2008.06.016ISI: 000262582600007OAI: oai:DiVA.org:uu-137375DiVA: diva2:378312
Available from: 2010-12-15 Created: 2010-12-15 Last updated: 2017-12-11Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Souvatzis, PetrosEriksson, Olle

Search in DiVA

By author/editor
Souvatzis, PetrosEriksson, Olle
By organisation
Department of Physics and Materials Science
In the same journal
Computational materials science
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 479 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