Bonding and stability of the intermetallic compounds of hafnium with Ti2Ni structure
АуториKoteski, Vasil J.
Cekić, Božidar Đ.
Stojić, Dragica Lj.
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The stability and bonding properties of Hf2Fe, Hf2Co and Hf2Rh are investigated by means of ab initio quantum mechanical simulations. All three compounds belong to the family of complex intermetallic compounds of hafnium with Ti Ni structure. The relative stability of these intermetallics is investigated by calculating their enthalpies of formation and cohesive properties. In addition, the charge transfer between the constituent atoms is examined by means of the atoms in molecule (AIM) theory. The computed structural and electronic properties are discussed in view of the possible application of these compounds as cathode materials in the process of electrocatalytic hydrogen production. (C) 2007 Elsevier B.V. All rights reserved.
Кључне речи:intermetallics / electronic band structure / structural stability
Извор:Journal of Alloys and Compounds, 2007, 442, 1-2, 252-254
- 15th International Conference on Solid Compounds of Transition Elements, Jul 15-20, 2006, Jagiellonian Univ, Inst Phys, Cracow, Poland
ISSN: 0925-8388 (print)