Abstract
Abstract We apply the energy density formalism with density functional theory for hydrogen storage alloys, which provides the decomposition of the total energy of a system into the contributions of constituent atoms. Since hydrogen atomic energies in an alloy can be obtained from a single total-energy calculation, the stabilities of individual hydrogen atoms are efficiently evaluated. For (Ti10V11Cr11)H64, it is found that hydrogen atomic energies are correlated well with the stabilities determined by conventional total-energy difference calculations. The substitution effect is also investigated for VH2. The energy density calculation reproduces the results of the conventional approach.
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