First-principles study of the thermodynamic properties and electronic structure of compounds from Hf-Ni phase system
Abstract
Ab initio calculations of the structural, electronic and thermodynamic properties of Hf2Ni, HfNi, HfNi2 and HfNi5 are presented. Using all-electron augmented plane waves plus local orbitals (APW+lo) method the relative stability of the selected compounds was determined by calculating their enthalpies of formation and cohesive energies. In addition, their electronic structure and bonding properties were determined. The results are discussed in view of the potential application of these intermetallics as materials for hydrogen storage. (C) 2010 Elsevier B.V. All rights reserved.
Keywords:
Hf intermetallics / hydrogen storage / APW plus lo / electronic structureSource:
Computational Materials Science, 2010, 49, 1, 55-59Funding / projects:
- Strukturne, dinamičke i spektroskopske karakteristike intermetalika i poluprovodnika (RS-MESTD-MPN2006-2010-141022)
DOI: 10.1016/j.commatsci.2010.04.019
ISSN: 0927-0256; 1879-0801
WoS: 000279858400008
Scopus: 2-s2.0-77955277556
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Institution/Community
VinčaTY - JOUR AU - Radaković, Jana AU - Ćirić, Katarina D. AU - Belošević-Čavor, Jelena AU - Koteski, Vasil J. PY - 2010 UR - https://vinar.vin.bg.ac.rs/handle/123456789/4042 AB - Ab initio calculations of the structural, electronic and thermodynamic properties of Hf2Ni, HfNi, HfNi2 and HfNi5 are presented. Using all-electron augmented plane waves plus local orbitals (APW+lo) method the relative stability of the selected compounds was determined by calculating their enthalpies of formation and cohesive energies. In addition, their electronic structure and bonding properties were determined. The results are discussed in view of the potential application of these intermetallics as materials for hydrogen storage. (C) 2010 Elsevier B.V. All rights reserved. T2 - Computational Materials Science T1 - First-principles study of the thermodynamic properties and electronic structure of compounds from Hf-Ni phase system VL - 49 IS - 1 SP - 55 EP - 59 DO - 10.1016/j.commatsci.2010.04.019 ER -
@article{ author = "Radaković, Jana and Ćirić, Katarina D. and Belošević-Čavor, Jelena and Koteski, Vasil J.", year = "2010", abstract = "Ab initio calculations of the structural, electronic and thermodynamic properties of Hf2Ni, HfNi, HfNi2 and HfNi5 are presented. Using all-electron augmented plane waves plus local orbitals (APW+lo) method the relative stability of the selected compounds was determined by calculating their enthalpies of formation and cohesive energies. In addition, their electronic structure and bonding properties were determined. The results are discussed in view of the potential application of these intermetallics as materials for hydrogen storage. (C) 2010 Elsevier B.V. All rights reserved.", journal = "Computational Materials Science", title = "First-principles study of the thermodynamic properties and electronic structure of compounds from Hf-Ni phase system", volume = "49", number = "1", pages = "55-59", doi = "10.1016/j.commatsci.2010.04.019" }
Radaković, J., Ćirić, K. D., Belošević-Čavor, J.,& Koteski, V. J.. (2010). First-principles study of the thermodynamic properties and electronic structure of compounds from Hf-Ni phase system. in Computational Materials Science, 49(1), 55-59. https://doi.org/10.1016/j.commatsci.2010.04.019
Radaković J, Ćirić KD, Belošević-Čavor J, Koteski VJ. First-principles study of the thermodynamic properties and electronic structure of compounds from Hf-Ni phase system. in Computational Materials Science. 2010;49(1):55-59. doi:10.1016/j.commatsci.2010.04.019 .
Radaković, Jana, Ćirić, Katarina D., Belošević-Čavor, Jelena, Koteski, Vasil J., "First-principles study of the thermodynamic properties and electronic structure of compounds from Hf-Ni phase system" in Computational Materials Science, 49, no. 1 (2010):55-59, https://doi.org/10.1016/j.commatsci.2010.04.019 . .