Comparative molecular dynamics study of fcc-Al hydrogen embrittlement

Osvalds Verners, George Psofogiannakis, Adri C.T. van Duin

Research output: Contribution to journalArticlepeer-review

21 Scopus citations


Hydrogen embrittlement studies using reactive molecular dynamics have been conducted for Al metal nanoslabs with oxidized surfaces. These have provided evidence for possible grain boundary decohesion and void formation related range of hydrogen embrittlement mechanisms at different loading conditions with different initial defect configurations. Particularly, the effect of initial vacancy concentration on hydrogen diffusivity and localization, as well as on the amount of plasticity and grain formation is estimated. The results indicate significant reduction in diffusivity due to vacancy concentration, as well as hydrogen embrittlement effect through increase in dislocation emission and increase in dislocation slip propagation rate.

Original languageEnglish (US)
Pages (from-to)40-49
Number of pages10
JournalCorrosion Science
StatePublished - Sep 1 2015

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering
  • General Materials Science


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