Structural phase transitions induced by pressure in ammonium borohydride

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DOIResolve DOI: http://doi.org/10.1039/c2cp40160f
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TypeArticle
Journal titlePhysical Chemistry Chemical Physics
Volume14
Issue19
Pages70057011; # of pages: 9
AbstractA combined experimental and theoretical study of hydrogen-rich ammonium borohydride (NH4BH4) subjected to pressures up to 10 GPa indicates two phase transitions, detected by synchrotron radiation powder X-ray diffraction, Raman spectroscopy and Car–Parrinello molecular dynamics calculations, at 1.5 and 3.4 GPa. The ambient pressure, face-centred cubic phase of NH4BH4 transforms into a highly disordered intermediate structure which then evolves upon increasing pressure into an orthorhombic, distorted CsCl structure. The structure of the latter phase was solved using ab initio computational techniques and from a Rietveld full pattern refinement of the powder X-ray diffraction data.
Publication date
PublisherRSC Publishing
LanguageEnglish
AffiliationNRC Canadian Neutron Beam Centre; NRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
NPARC number21268049
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Record identifierae285c8f-cc47-4f6a-bf68-396a383b6a60
Record created2013-04-04
Record modified2016-05-09
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