Numerical analysis of the influence of scale effects and microstructure on hydrogen diffusion in polycrystalline aggregates

E. Legrand, J. Bouhattate, X. Feaugas, S. Touzain, H. Garmestani, M. Khaleel, D. S. Li

Research output: Contribution to journalArticle

18 Citations (Scopus)


Predicting resistance to environmental degradation, especially hydrogen embrittlement (HE) has become a major concern for life assessment and risk analysis of structural materials. The microstructure of the materials plays a significant role in HE. Despite the large documentation about the subject, the contribution of hydrogen diffusion on this process stays unclear. In this work, we analyze the effects of the microstructure on hydrogen diffusion, especially the influence of grain boundaries considered as high diffusivity paths and possible sites of damage occurrence. Electrochemical permeation was simulated using finite elements method (FEM). Scale effects between the RVE (Representative Volume Element) and the size of the membrane are discussed. Domains of applicability for standard homogenization methods, especially Hashin-Shtrikman model are studied using results from microstructural based FEM. Domains of invariance of diffusion behavior and concentration profiles for grain shapes and the size of the membrane are also analyzed. Thus, the difficulty to extract diffusion properties by permeation test for heterogeneous microstructures is highlighted and discussed.

Original languageEnglish
Pages (from-to)1-9
Number of pages9
JournalComputational Materials Science
Publication statusPublished - 18 Feb 2013



  • Diffusion
  • Grain boundaries
  • Hydrogen
  • Microstructure
  • Permeation
  • Scale effects

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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