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research article
Experimental evidence of librational vibrations determining the stability of calcium borohydride
2011
The high energy of hydrogen vibrations in solids is the origin of their strong impact on thermodynamic properties. The peculiar structure of complex hydrides amplifies this impact. We shed light on the vibrational properties of three allotropes of Ca(BH4)2 using density-functional theory calculations, infrared spectroscopy, and inelastic neutron scattering. We show that the vibrational properties of Ca(BH4)2 depend on the specific phase and are hitherto the origin of their differences in stability. © 2011 American Physical Society.
Type
research article
Web of Science ID
WOS:000286752300002
Authors
Borgschulte, A.
•
Gremaud, R.
•
•
Martelli, P.
•
Remhof, A.
•
Ramirez-Cuesta, A. J.
•
Refson, K.
•
Bardaji, E. G.
•
Lohstroh, W.
•
Fichtner, M.
Publication date
2011
Published in
Volume
83
Issue
2
Article Number
024102
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
March 3, 2015
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