title: First-principles theory of hydrogen diffusion in aluminum.
abstract: Ab initio molecular dynamics simulations are used to obtain the activation enthalpy and preexponential factor for the lattice diffusion of hydrogen in aluminum between the temperatures 650 and 850 K: DeltaH double dagger=0.12+/-0.02 eV and D0=1.8 x 10(-7)m2/s. Vacancies are found to significantly decrease the apparent diffusivity due to their ability to bind one, two, or even six hydrogen atoms, causing a strong composition dependence and non-Arrhenius behavior of the effective diffusion coefficient.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, USA.
authors.forename: Hakan
authors.initials: H
authors.lastname: Gunaydin
authors.forename: Sergey V
authors.initials: SV
authors.lastname: Barabash
authors.forename: K N
authors.initials: KN
authors.lastname: Houk
authors.forename: V
authors.initials: V
authors.lastname: Ozoliņs