Search: onr:"swepub:oai:DiVA.org:uu-168756" >
Temperature-driven ...
Temperature-driven alpha-to-beta phase transformation in Ti, Zr and Hf from first-principles theory combined with lattice dynamics
-
- Souvatzis, Petros (author)
- Uppsala universitet,Materialteori
-
- Arapan, Sergiu (author)
- Uppsala universitet,Materialteori
-
- Eriksson, Olle (author)
- Uppsala universitet,Materialteori
-
show more...
-
Katsnelson, M. I. (author)
-
show less...
-
(creator_code:org_t)
- 2011-12-14
- 2011
- English.
-
In: Europhysics letters. - : IOP Publishing. - 0295-5075 .- 1286-4854. ; 96:6, s. 66006-
- Related links:
-
http://arxiv.org/pdf...
-
show more...
-
https://urn.kb.se/re...
-
https://doi.org/10.1...
-
show less...
Abstract
Subject headings
Close
- Lattice dynamical methods used to predict phase transformations in crystals typically deal with harmonic phonon spectra and are therefore not applicable in important situations where one of the competing crystal structures is unstable in the harmonic approximation, such as the bcc structure involved in the hcp-to-bcc martensitic phase transformation in Ti, Zr and Hf. Here we present an expression for the free energy that does not suffer from such shortcomings, and we show by self-consistent ab initio lattice dynamical calculations (SCAILD), that the critical temperature for the hcp-to-bcc phase transformation in Ti, Zr and Hf, can be effectively calculated from the free-energy difference between the two phases. This opens up the possibility to study quantitatively, from first-principles theory, temperature-induced phase transitions.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
To the university's database