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Structure and stability of complex metal hydrides – theoretical approach

Published online by Cambridge University Press:  01 February 2011

Zbigniew Łodziana  and
Tejs Vegge
Zbigniew Łodziana
Affiliation:
Center for Atomic-scale Materials Physics and Department of Physics, DTU, Building 307, DK-2800 Lyngby, Denmark IFJ-PAN, ul. Radzikowskiego 152, Kraków, Poland
Tejs Vegge
Affiliation:
Center for Atomic-scale Materials Physics and Department of Physics, DTU, Building 307, DK-2800 Lyngby, Denmark Materials Research Department, Risoe National Laboratory, DK-4000 Roskilde, Denmark.
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Abstract

In this paper systematic approach to study the structural stability of the complex hydride, LiBH4 is presented. The ground state energies of various symmetry structures are determined by means of Density Functional Theory. Simulated annealing method is used to confirm if ground state structures represent real energy minima. The vibrational spectrum and temperature dependence of the free energy of the structures with the lowest energies is determined. Calculated Raman active modes for three symmetries are presented. We show that at high temperatures LiBH4 possesses monoclinic symmetry and some of the low energy structures are unstable with respect to atomic vibrations. Our studies point to the necessity of calculation of the phonon spectra for complex metal hydrides that contain covalently bounded hydrogen.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 837: Symposium N – Materials for Hydrogen Storage – 2004 , 2004 , N1.7
Copyright
Copyright © Materials Research Society 2005

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References

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