First-principles study of the thermodynamic properties and electronic structure of compounds from Hf–Ni phase system

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• 作者：Jana Radakovi&#x107 ; Katarina &#x106 ; iri&#x107 ; Jelena Beloš ; evi&#x107 ; -&#x10c ; avor ; Vasil Koteski
• 关键词：Hf intermetallics ; Hydrogen storage ; APW+lo ; Electronic structure
• 刊名：Computational Materials Science
• 出版年：2010
• 出版时间：June 2010
• 年：2010
• 卷：49
• 期：1
• 页码：55-59
• 全文大小：939 K

文摘

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.