Ab-initio calculations of the hydrogen-uranium system. Part I: Surface phenomena, absorption, transport and trapping

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Density functional theory was applied to the initial steps of uranium hydriding: surface phenomena, absorption, bulk transport and trapping. H adsorbs exothermically to the (0 0 1) surface, yet H absorption into the bulk is endothermic, with off-center octahedral absorption having the lowest absorption energy of 0.39 eV, relative to molecular H{sub 2}. H absorption in interstitial sites causes a local softening of the bulk modulus. Diffusion of H in unstrained {alpha}-U has a barrier of 0.6 eV. The energy of H absorption adjacent to the chemical impurities C, S, Si was lowered by an amount proportional to the size … continued below

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Taylor, Christopher D & Lillard, R Scott January 1, 2009.

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Density functional theory was applied to the initial steps of uranium hydriding: surface phenomena, absorption, bulk transport and trapping. H adsorbs exothermically to the (0 0 1) surface, yet H absorption into the bulk is endothermic, with off-center octahedral absorption having the lowest absorption energy of 0.39 eV, relative to molecular H{sub 2}. H absorption in interstitial sites causes a local softening of the bulk modulus. Diffusion of H in unstrained {alpha}-U has a barrier of 0.6 eV. The energy of H absorption adjacent to the chemical impurities C, S, Si was lowered by an amount proportional to the size of the impurity atom, and the resulting lattice strain Si > S > C. Thus, impurities may promote hydriding by providing surfaces or prestrained zones for H uptake.

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  • January 1, 2009

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Taylor, Christopher D & Lillard, R Scott. Ab-initio calculations of the hydrogen-uranium system. Part I: Surface phenomena, absorption, transport and trapping, article, January 1, 2009; [New Mexico]. (https://digital.library.unt.edu/ark:/67531/metadc932940/: accessed June 14, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.

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