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

Yang Liu, Yongbing Dai, Jun Wang, Da Shu, Baode Sun

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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 m2 /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.

Original languageEnglish
Pages (from-to)560-567
Number of pages8
JournalJournal Wuhan University of Technology, Materials Science Edition
Issue number3
Publication statusPublished - Jun 2012
Externally publishedYes


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

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