Structural stability of some CsCl structure HfTM (TM = Co, Rh, Ru, Fe) compounds

In order to investigate Hf-TM (TM = Fe, Co, Rh, Ru) phase diagrams in the region of 50:50% atomic ratio, we performed ab initio Full-Potential Linearized Augmented Plane Waves calculations of the most stable Hf and TM elemental phases and HfTM compounds of the CsCl and CuAu structure types. The obta...

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Bibliographic Details
Published in:Intermetallics 2006-12, Vol.14 (12), p.1403-1410
Main Authors: Novaković, N., Ivanović, N., Koteski, V., Radisavljević, I., Belošević-Čavor, J., Cekić, B.
Format: Article
Language:English
Subjects:
A. Intermetallics, miscellaneous
B. Electronic structure of metals and alloys
E. Ab initio calculations
E. Phase stability, prediction
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Summary:In order to investigate Hf-TM (TM = Fe, Co, Rh, Ru) phase diagrams in the region of 50:50% atomic ratio, we performed ab initio Full-Potential Linearized Augmented Plane Waves calculations of the most stable Hf and TM elemental phases and HfTM compounds of the CsCl and CuAu structure types. The obtained electronic structures, cohesive energies and enthalpies of formation are discussed and compared to some of the existing models and available experimental data. The non-existing compound HfFe is found to be at least metastable, and the reason for its absence from the phase diagram is discussed.
ISSN:0966-9795
1879-0216
DOI:10.1016/j.intermet.2006.01.050