Electronic structure and stability of complex hydrides Mg2MHx (M = Fe, Co)

This paper reports on the results of theoretical investigations carried out for the hydrides Mg 2 FeH 6 and Mg 2 CoH 5 and the mixed hydride Mg 2 (FeH 6 ) 0.5 (CoH 5 ) 0.5 in terms of the full-potential linearized augmented plane wave (FLAPW) method. It has been shown that the partial substitution o...

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Bibliographic Details
Published in:Physics of the solid state 2013, Vol.55 (1), p.12-20
Main Authors: Shelyapina, M. G., Pinyugzhanin, V. M., Skryabina, N. E., Hauback, B. C.
Format: Article
Language:English
Subjects:
Metals
Physics
Physics and Astronomy
Solid State Physics
Online Access:Get full text
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Summary:This paper reports on the results of theoretical investigations carried out for the hydrides Mg 2 FeH 6 and Mg 2 CoH 5 and the mixed hydride Mg 2 (FeH 6 ) 0.5 (CoH 5 ) 0.5 in terms of the full-potential linearized augmented plane wave (FLAPW) method. It has been shown that the partial substitution of the Co atoms for the Fe atoms leads to a slight increase in the stability of the hydride, but, at the same time, makes it impossible to increase the stability of the alloy. The high stability of the hydrides under investigation has been explained by the strong bonding between atoms of the transition metal and hydrogen.
ISSN:1063-7834
1090-6460
DOI:10.1134/S1063783412120293