Smoothed Boundary Method for simulating bulk and grain boundary transport in complex polycrystalline microstructures

Hui Chia Yu, Min Ju Choe, Glenn G. Amatucci, Yet Ming Chiang, K. Thornton

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Grain boundaries have a major impact on material properties, but explicit consideration of the complex geometries of grain structures in simulations poses a challenge. In this paper, we present a general method for incorporating the effect of grain boundaries based on the Smoothed Boundary Method (SBM). By using multiple domain parameters to define the domains of different grains, this method circumvents time-consuming mesh generation steps that are associated with finite element calculations involving complex microstructures. To validate the approach, we evaluate the accuracy of the SBM against the sharp interface method. The capabilities of this approach were demonstrated through simulations of surface and grain boundary diffusion, as well as those of electrochemical impedance spectroscopy. This method is applicable to many material systems in which grain boundaries play a crucial role.

Original languageEnglish (US)
Pages (from-to)14-22
Number of pages9
JournalComputational Materials Science
Volume121
DOIs
StatePublished - Aug 1 2016

All Science Journal Classification (ASJC) codes

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

Keywords

  • Complex microstructure
  • Diffuse interface method
  • EIS
  • Grain boundary diffusion
  • Smoothed Boundary Method
  • Surface diffusion

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