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HomeMaterials Science ForumMaterials Science Forum Vol. 817Hydrogen Isotopic Effects of Uranium Hydrides:...

Hydrogen Isotopic Effects of Uranium Hydrides: First-Principles Calculations

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Abstract:

In this paper, we study the ground-state and lattice dynamical properties of β-UH--₃ by means of the first-principles density functional theory within the local spin-density approximation (LSDA)+U formulism. The lattice constants and electronic structure are correctly described by taking into account the strong on-site Coulomb repulsion among the 5f electrons localized on uranium atoms. Good agreement with experiments is achieved by tuning the effective Hubbard parameter at around 4 eV. The phonon band structure confirms the dynamical stability of β-UH--₃, and the Raman-active modes are consistent with Raman spectrum measurements. The substitution of the deuterium (tritium) atom for hydrogen atom makes significant variations in the typical frequency of Raman-active modes. It is found that the Raman-active mode frequency is approximately inversely proportional to the square root of the hydrogen isotope mass. We conclude that Raman spectrum provides a powerful method for detecting hydrogen isotopic effects.

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Periodical:

Materials Science Forum (Volume 817)

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675-684

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https://doi.org/10.4028/www.scientific.net/MSF.817.675

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Online since:

April 2015

Authors:

Hai Yan Lu

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First-Principles Calculation, Hydrogen Isotopic Effect, Raman Spectrum, Uranium Hydride

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