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Structural phase transitions induced by pressure in ammonium borohydride.
MedLine Citation:
PMID:  22491482     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
A combined experimental and theoretical study of hydrogen-rich ammonium borohydride (NH(4)BH(4)) 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 NH(4)BH(4) 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.
Authors:
Roxana Flacau; Yansun Yao; Dennis D Klug; Serge Desgreniers; Christopher I Ratcliffe
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-4-10
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  -     Publication Date:  2012 Apr 
Date Detail:
Created Date:  2012-4-11     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario, Canada K1A 0R6. chris.ratcliffe@nrc-cnrc.gc.ca.
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