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Phys. Rev. Lett. 101, 075901 (2008) [4 pages]First-Principles Theory of Hydrogen Diffusion in Aluminum
Hakan Gunaydin,1 Sergey V. Barabash,2 K. N. Houk,1 and V. Ozoli
 š21Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, USA 2Department of Materials Science and Engineering, University of California, Los Angeles, California 90095, USA
Received 26 December 2007; published 15 August 2008
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: ©2008 The American Physical Society REFERENCES (23)
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H‡=0.12±0.02 eV and D0=1.8×10-7 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.
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