Ab-initio Calculations of the Hydrogen-uranium System: Surface Phenomena, Absorption, Transport and Trapping
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 H2. H absorption in interstitial sites causes a local softening of the bulk modulus. Diffusion of H in unstrained α-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.
Lillard, Robert, "Ab-initio Calculations of the Hydrogen-uranium System: Surface Phenomena, Absorption, Transport and Trapping" (2009). Chemical and Biomolecular Engineering Faculty Research. 435.