The hydrogen diffusion in liquid aluminum alloys from ab initio molecular dynamics

N. Jakse (1) , A. Pasturel (1)

1 SIMaP - Science et Ingénierie des Matériaux et Procédés

We study the hydrogen diffusion in liquid aluminum alloys through extensive ab initio molecular dynamics simulations. At the microscopic scale, we show that the hydrogen motion is characterized by a broad distribution of spatial jumps that does not correspond to a Brownian motion. To determine the self-diffusion coefficient of hydrogen in liquid aluminum alloys, we use a generalized continuous time random walk model recently developed to describe the hydrogen diffusion in pure aluminum. In particular, we show that the model successfully accounts the effects of alloying elements on the hydrogen diffusion in agreement with experimental features.

Domaines: Matériaux

N. Jakse, A. Pasturel. The hydrogen diffusion in liquid aluminum alloys from ab initio molecular dynamics. Journal of Chemical Physics, 2014, 9, pp.5. ⟨10.1063/1.4894225⟩. ⟨hal-01114789⟩