Abstract
The phonon distribution of hydrogen storage α-LaNi5H with 4h, 6m, 12n, and 12o interstitial hydrogen was calculated by using first-principles potential surfaces with a 2×2×2 supercell model in order to investigate structural and thermodynamic properties. Frequency shifts due to the phonon contribution from the internal energies of 12n < 6m < 12o < 4h appeared in specific modes originating from interstitial hydrogen and in the upper-edge modes with nickel-lattice motion. The thermodynamic stability of 12n interstitial hydrogen in α-LaNi5H due to the wide XZ storage space can be explained by its phonon amplitudes and the charge density around nickel-bonded hydrogen.
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Saito, S., Katagiri, M., Tserolas, V. et al. First-principles Calculations of Phonon and Thermodynamic Properties of Hydrogen Storage α-LaNi5H. MRS Online Proceedings Library 1216, 301 (2009). https://doi.org/10.1557/PROC-1216-W03-01
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DOI: https://doi.org/10.1557/PROC-1216-W03-01