On the micromechanical modelling of the effective diffusion coefficient of a polycrystalline material

Anna G. Knyazeva, Galina P. Grabovetskaya, Ivan P. Mishin, Igor Sevostianov

Research output: Contribution to journalArticle

9 Citations (Scopus)


This study focuses on calculation of the effective diffusion coefficient of a polycrystalline material accounting for the grain size and shapes. Polycrystal is modelled as a composite consisting of a matrix with high diffusivity (grain boundaries and triple junctions) and inhomogeneities with low diffusivity (bulk grains including crystal defects like dislocations). The segregation at the grain boundaries is accounted for. Typical micromechanical models are re-written for diffusivity assuming that the grains have the shape of ellipsoids of revolution (spheroids). The results are compared with (1) numerical results for hydrogen diffusion in an imaginary polycrystalline material and (2) experimental results for diffusion of hydrogen in nickel polycrystal available in the literature. The approach can be used for extraction of information on diffusivity along the grain boundaries.

Original languageEnglish
Pages (from-to)2046-2066
Number of pages21
JournalPhilosophical Magazine
Issue number19
Publication statusPublished - 3 Jul 2015



  • diffusion
  • grain boundaries
  • homogenization
  • micromechanical modelling
  • polycrystal

ASJC Scopus subject areas

  • Condensed Matter Physics

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