Hydrogen diffusion in aluminum melts: An ab initio molecular dynamics study

Abstract

The diffusion process of hydrogen in aluminum melts was investigated by molecular dynamics simulation. The pair correlation function, first peak position, and coordination number was calculated and differences in the structural properties among Al-H, Cl-H, and Al-Cl pair were examined. The mechanism of chlorine on improving hydrogen diffusion was discussed. From an ab initio molecular dynamics calculations, the diffusivity of hydrogen in liquid aluminum as D(T)=(0.118×10⁻⁴ m ²/s)exp(−0.316 eV/kT) is obtained, which is in good agreement with the experimental data. Correspondingly the diffusivity with presence of chlorine is promoted as D(T)=(0.09×10⁻⁴ m ²/s)exp(−0.251 eV/kT). It can be concluded that the diffusion of hydrogen in aluminum melts can be enhanced in the presence of chlorine.

Keywords

ab initio molecular dynamics / hydrogen in aluminum melts / chlorine / diffusion coefficient / activation energy barrier

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