The self-consistent ab initio lattice dynamical method
2009 (English)In: Computational materials science, ISSN 0927-0256, Vol. 44, no 3, 888-894 p.Article in journal (Refereed) Published
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.
Self-consistent, Phonon calculation, Anharmonic, Phase transition, SCAILD, Phonon-phonon interaction
IdentifiersURN: urn:nbn:se:uu:diva-137375DOI: 10.1016/j.commatsci.2008.06.016ISI: 000262582600007OAI: oai:DiVA.org:uu-137375DiVA: diva2:378312