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- W2070129341 abstract "Abstract Density functional theory based electronic structure calculations which included crystal structure optimizations were performed for CaNi 5 H x ( x = 0.0, 0.25, 0.5, 1.0) compounds. Only hydrides with one H atom per unit cell were considered in the present work. Site preference of hydrogen atoms and energetics of hydride formation were investigated. It was found that hydrogen atoms prefer, in notation of space group P6/mmm , 12n sites and that 3f sites are the second most preferred sites what is compatible with previous neutron diffraction studies. Enthalpy of formation of α solid solution and for α → β reaction were calculated and compared with available experimental data and fair agreement was found between calculated and experimental values of enthalpies of formation." @default.
- W2070129341 created "2016-06-24" @default.
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- W2070129341 date "2014-01-01" @default.
- W2070129341 modified "2023-09-26" @default.
- W2070129341 title "DFT study of the CaNi5Hx compounds (0.0⩽x⩽1.0)" @default.
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- W2070129341 doi "https://doi.org/10.1016/j.jallcom.2013.07.184" @default.
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