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Temperature-driven ...
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Souvatzis, PetrosUppsala universitet,Materialteori
(author)
Temperature-driven alpha-to-beta phase transformation in Ti, Zr and Hf from first-principles theory combined with lattice dynamics
- Article/chapterEnglish2011
Publisher, publication year, extent ...
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2011-12-14
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IOP Publishing,2011
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printrdacarrier
Numbers
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LIBRIS-ID:oai:DiVA.org:uu-168756
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-168756URI
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https://doi.org/10.1209/0295-5075/96/66006DOI
Supplementary language notes
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Language:English
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Summary in:English
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Classification
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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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.
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Added entries (persons, corporate bodies, meetings, titles ...)
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Arapan, SergiuUppsala universitet,Materialteori(Swepub:uu)seara227
(author)
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Eriksson, OlleUppsala universitet,Materialteori(Swepub:uu)olleerik
(author)
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Katsnelson, M. I.
(author)
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Uppsala universitetMaterialteori
(creator_code:org_t)
Related titles
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In:Europhysics letters: IOP Publishing96:6, s. 66006-0295-50751286-4854
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