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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  • Journal Name: Acta Materialia

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  • Report No.: LA-UR-09-00019
  • Report No.: LA-UR-09-19
  • Grant Number: AC52-06NA25396
  • DOI: 10.1016/j.actamat.2009.06.055 | External Link
  • Office of Scientific & Technical Information Report Number: 956697
  • Archival Resource Key: ark:/67531/metadc932940

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  • January 1, 2009

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  • Nov. 13, 2016, 7:26 p.m.

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  • Dec. 12, 2016, 1:47 p.m.

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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]. (digital.library.unt.edu/ark:/67531/metadc932940/: accessed September 19, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.