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• W2017174983 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 Ti2Ni 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." @default.
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• W2017174983 date "2007-09-01" @default.
• W2017174983 modified "2023-10-18" @default.
• W2017174983 title "Bonding and stability of the intermetallic compounds of hafnium with Ti2Ni structure" @default.
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• W2017174983 doi "https://doi.org/10.1016/j.jallcom.2006.10.173" @default.
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