The temperature-dependent diffusivity D(T) of hydrogen solute atoms trapped at dislocations-dislocation pipe diffusion of hydrogen-in deformed polycrystalline PdH(x) (x∼10(-3) [H]/[Pd]) has been quantified with quasielastic neutron scattering between 150 and 400 K. We observe diffusion coefficients for trapped hydrogen elevated by one to two orders of magnitude above bulk diffusion. Arrhenius diffusion behavior has been observed for dislocation pipe diffusion and regular bulk diffusion, the latter in well-annealed polycrystalline Pd. For regular bulk diffusion of hydrogen in Pd we find D(T)=D(0)exp(-E(a)/kT)=0.005exp(-0.23  eV/kT)  cm(2)/s, in agreement with the known diffusivity of hydrogen in Pd. For hydrogen dislocation pipe diffusion we find D(T)≃10(-5)exp(-E(a)/kT)  cm(2)/s, where E(a)=0.042 and 0.083 eV for concentrations of 0.52×10(-3) and 1.13×10(-3)[H]/[Pd], respectively. Ab initio computations provide a physical basis for the pipe diffusion pathway and confirm the reduced barrier height.

A recent quasielastic neutron scattering (QENS) study of hydrogen in heavily deformed fcc palladium provided the first direct measurement of hydrogen pipe diffusion, which has a significantly higher diffusivity and lower activation barrier than in bulk. While ab initio estimates of hydrogen diffusion near a dislocation corroborated the experimental values, open questions remain from the Chudley-Elliott analysis of the QENS spectra, including significant non-monotonic changes in jump distance with temperature. We calculate the spherically-averaged incoherent scattering function at different temperatures using our ab initio data for the network of site energies, jump rates, and jump vectors to directly compare to experiment. Diffusivities and jump distances are sensitive to how a single Lorentzian is fit to the scattering function. Using a logarithmic least squares fit over the range of experimentally measured energies, our diffusivities and jump distances agree well with those measured by experiment. However, these calculated quantities do not reflect barriers or distances in our dislocation geometry. This computational approach allows for validation against experiment, along with a more detailed understanding of the QENS results.

She also holds a bachelor's degree in mathematics and physics from Carthage College.