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

作者：Radakovic Jana^*; Ciric Katarina; Belosevic Cavor Jelena; Koteski Vasil

来源：Computational Materials Science, 2010, 49(1): 55-59.

DOI：10.1016/j.commatsci.2010.04.019

• Hf intermetallics
• Hydrogen storage
• APW plus lo
• Electronic structure

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.

• 出版日期2010-6