Electronic structure and hydriding property of titanium compounds with CsCl-type structure

The electronic structures of titanium compounds, TiFe, TiCo and TiNi with CsCl-type structure are investigated by the DV-Xα molecular orbital method. From the results of the calculation, it is found that hydrogen interacts more strongly with constituent elements, X (=Fe, Co, Ni), rather than Ti atom...

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Bibliographic Details
Published in:Journal of alloys and compounds 1999-12, Vol.293, p.213-216
Main Authors: Nambu, T, Ezaki, H, Yukawa, H, Morinaga, M
Format: Article
Language:English
Subjects:
CsCl-type crystal structure
Electronic structure
TiCo
TiFe
TiNi
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Summary:The electronic structures of titanium compounds, TiFe, TiCo and TiNi with CsCl-type structure are investigated by the DV-Xα molecular orbital method. From the results of the calculation, it is found that hydrogen interacts more strongly with constituent elements, X (=Fe, Co, Ni), rather than Ti atoms. The bond strength between Ti and X atoms changes in the sequence, Fe>Co>Ni. This is the same order as the capacity of the hydrogen absorption in these TiX compounds. The characteristics of the hydrogen absorption in these compounds are discussed in view of the nature of the chemical bond between atoms.
ISSN:0925-8388
1873-4669
DOI:10.1016/S0925-8388(99)00421-1