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• W2162233546 abstract "Density functional calculations of the electronic structure and enthalpy of formation ΔH of LaNi5 and LaNi5H7 are reported. Single-crystal elastic constants and Voigt–Reuss–Hill polycrystalline moduli were calculated for both materials using a stress-based least-squares fitting methodology. We obtain ΔH(0 K)=−40 kJ/mol H2 for the hydride at zero temperature. Incorporating a Debye estimate of the phonon contribution we find ΔH(298 K)∼−39 kJ/mol/H2, a value that compares favorably with experimental determinations of −32 to −35 kJ/mol/H2. Our results indicate that the H–Ni and H–La interactions in the hydride are primarily metallic with a small ionic component. The calculated elastic moduli are in excellent accord with single-crystal measurements on LaNi5 and with available data for polycrystalline samples of the parent and hydride." @default.
• W2162233546 created "2016-06-24" @default.
• W2162233546 creator A5010485917 @default.
• W2162233546 creator A5011423382 @default.
• W2162233546 creator A5016143020 @default.
• W2162233546 date "2003-04-01" @default.
• W2162233546 modified "2023-09-25" @default.
• W2162233546 title "Electronic structure calculations for LaNi5 and LaNi5H7: energetics and elastic properties" @default.
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• W2162233546 doi "https://doi.org/10.1016/s0925-8388(02)01324-5" @default.
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