Abstract
Ab initio molecular dynamics simulations are used to describe the diffusion of hydrogen in liquid aluminum at different temperatures. We show that the hydrogen motion does not follow a Brownian motion caused by a broad distribution of spatial jumps that can exceed 15 times the interatomic AlH distance. This breakdown is also evidenced in the calculation of the self-part of the van Hove distribution function that is not the Gaussian expected for a Fickian process. We show that the hydrogen motion can be described well by a generalized continuous time random walk model leading to computed self-diffusion coefficients of H in liquid aluminum in good agreement with experimental ones. Finally, the impact of impurities and alloying elements is discussed.
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