Bonding and stability of the intermetallic compounds of hafnium with Ti2Ni structure
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Koteski, Vasil J.Belošević-Čavor, Jelena
Cekić, Božidar Đ.
Stojić, Dragica Lj.
Simić, N. D.
Umićević, Ana
Milošević, Zoran
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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.
Keywords:
intermetallics / electronic band structure / structural stabilitySource:
Journal of Alloys and Compounds, 2007, 442, 1-2, 252-254Note:
- 15th International Conference on Solid Compounds of Transition Elements, Jul 15-20, 2006, Jagiellonian Univ, Inst Phys, Cracow, Poland
DOI: 10.1016/j.jallcom.2006.10.173
ISSN: 0925-8388
WoS: 000248244000068
Scopus: 2-s2.0-34347211350
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VinčaTY - JOUR AU - Koteski, Vasil J. AU - Belošević-Čavor, Jelena AU - Cekić, Božidar Đ. AU - Stojić, Dragica Lj. AU - Simić, N. D. AU - Umićević, Ana AU - Milošević, Zoran PY - 2007 UR - https://vinar.vin.bg.ac.rs/handle/123456789/6673 AB - 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. T2 - Journal of Alloys and Compounds T1 - Bonding and stability of the intermetallic compounds of hafnium with Ti2Ni structure VL - 442 IS - 1-2 SP - 252 EP - 254 DO - 10.1016/j.jallcom.2006.10.173 ER -
@article{ author = "Koteski, Vasil J. and Belošević-Čavor, Jelena and Cekić, Božidar Đ. and Stojić, Dragica Lj. and Simić, N. D. and Umićević, Ana and Milošević, Zoran", year = "2007", abstract = "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.", journal = "Journal of Alloys and Compounds", title = "Bonding and stability of the intermetallic compounds of hafnium with Ti2Ni structure", volume = "442", number = "1-2", pages = "252-254", doi = "10.1016/j.jallcom.2006.10.173" }
Koteski, V. J., Belošević-Čavor, J., Cekić, B. Đ., Stojić, D. Lj., Simić, N. D., Umićević, A.,& Milošević, Z.. (2007). Bonding and stability of the intermetallic compounds of hafnium with Ti2Ni structure. in Journal of Alloys and Compounds, 442(1-2), 252-254. https://doi.org/10.1016/j.jallcom.2006.10.173
Koteski VJ, Belošević-Čavor J, Cekić BĐ, Stojić DL, Simić ND, Umićević A, Milošević Z. Bonding and stability of the intermetallic compounds of hafnium with Ti2Ni structure. in Journal of Alloys and Compounds. 2007;442(1-2):252-254. doi:10.1016/j.jallcom.2006.10.173 .
Koteski, Vasil J., Belošević-Čavor, Jelena, Cekić, Božidar Đ., Stojić, Dragica Lj., Simić, N. D., Umićević, Ana, Milošević, Zoran, "Bonding and stability of the intermetallic compounds of hafnium with Ti2Ni structure" in Journal of Alloys and Compounds, 442, no. 1-2 (2007):252-254, https://doi.org/10.1016/j.jallcom.2006.10.173 . .