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Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory
Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.;IFW Dresden, D-01171 Dresden, Germany..
Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden..
IFW Dresden, D-01171 Dresden, Germany..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.
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2015 (English)In: RSC Advances, ISSN 2046-2069, E-ISSN 2046-2069, Vol. 5, no 85, 69680-69689 p.Article in journal (Refereed) Published
Abstract [en]

By means of density-functional calculations, we systematically investigated 24 transition metals for possible metastable phases in body-centered tetragonal structure (bct), including face-centered cubic (fcc) and body-centered cubic (bcc) geometries. A total of 36 structures not coinciding with equilibrium phases were found to minimize the total energy for the bct degrees of freedom. Among these, the fcc structures of Sc, Ti, Co, Y, Zr, Tc, Ru, Hf, Re, and Os, and bct Zr with c/a = 0.82 were found to be metastable according to their computed phonon spectra. Eight of these predicted phases are not known from the respective pressure-temperature phase diagrams. Possible ways to stabilize the predicted metastable phases are illustrated.

Place, publisher, year, edition, pages
2015. Vol. 5, no 85, 69680-69689 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-262803DOI: 10.1039/c5ra14875hISI: 000360069900074OAI: oai:DiVA.org:uu-262803DiVA: diva2:855538
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research
Available from: 2015-09-21 Created: 2015-09-21 Last updated: 2017-12-05Bibliographically approved

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Johansson, BörjeVitos, Levente

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