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Pressure-induced structural phase transition in NaBH4
Umeå University, Faculty of Science and Technology, Physics.
Umeå University, Faculty of Science and Technology, Physics.
2005 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, Vol. 72, no 5, 054125- p.Article in journal (Refereed) Published
Abstract [en]

We present a combined experimental and theoretical study of the technologically important NaBH4 compound under high pressure. Using Raman spectroscopy at room temperature, we have found that NaBH4 undergoes a structural phase transformation starting at 10.0 GPa with the pure high-pressure phase being established above 15.0 GPa. In order to compare the Raman data recorded under high pressure with the low-temperature tetragonal phase of NaBH4, we have also performed a cooling experiment. The known order-disorder transition from the fcc to the tetragonal structure was then observed. However, the new high pressure phase does not correspond to this low-temperature structure. Using first-principle calculations based on the density functional theory, we show that the high-pressure phase corresponds to the alpha-LiAlH4–type structure. We have found a good agreement between the measured and calculated transition pressures. Additionally, we present the electronic structure of both the fcc and the high-pressure phases.

Place, publisher, year, edition, pages
2005. Vol. 72, no 5, 054125- p.
Keyword [en]
Hydride, hydrogen storage, NaBH4, high pressure, phase diagram, phase transition, orientational ordering transition, Raman spectroscopy, tetragonal, cubic, order-disorder, density functional theory, DFT, first principles calculations
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:umu:diva-8528DOI: doi:10.1103/PhysRevB.72.054125OAI: oai:DiVA.org:umu-8528DiVA: diva2:148199
Available from: 2008-01-28 Created: 2008-01-28 Last updated: 2010-01-26Bibliographically approved

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Talyzin, Alexandr VSundqvist, Bertil

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