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Hydrogen Vibration in Cubic Dihydrides MH2 (M=Ti, Zr), and Localization in Cubic Laves Phases ZrM2H1/2 (M=V, Cr, Fe, Co)

Published online by Cambridge University Press:  15 February 2011

C. Elsässer ,
S. Schweizer  and
M. Fähnle
C. Elsässer
Affiliation:
Institut für Werkstoffwissenschaft, Max-Planck-Institut für Metallforschung, Seestrasse 92, D-70174 Stuttgart, Germany;
S. Schweizer
Affiliation:
Institut für Physik, Max-Planck-Institut für Metallforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany.
M. Fähnle
Affiliation:
Institut für Physik, Max-Planck-Institut für Metallforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany.
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Abstract

A study of cubic dihydrides TiH2 and ZrH2 and of H in cubic Laves-phase compounds by means of ab-initio total-energy calculations in the local density-functional approximation is presented. First, for optic vibrational modes in the two dihydrides the calculated local potentials and excitation energies are compared to experimental results obtained by inelastic neutron scattering. Second, the relative stabilities of H on three types of interstitial sites in the cubic Laves-phase compounds, denoted by b, e and g, are investigated. Theoretically, a preference of g sites is found for M=V, Cr, and of e sites for M=Fe, Co. These results are discussed with respect to experimental observations and to empirical criteria for H accomodation in transition-metal compounds.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 453: Symposium R – Solid State Chemistry of Inorganic Materials , 1996 , 221
Copyright
Copyright © Materials Research Society 1997

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References

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