Grain Boundary Diffusion Calculator

By Tam Mayeshiba

University of Wisconsin-Madison

Calculates the effective diffusivity in a grain boundary network with two types of randomly distributed grain boundaries.

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Version 1.3 - published on 01 Oct 2015

doi:10.4231/D37M04170 cite this

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This tool calculates the effective diffusivity in a grain boundary network represented by a three-dimensional Voronoi diagram. Two types of grain boundaries with different diffusivities are randomly distributed in the domain. The effective diffusivity is calculated using the mean squared displacement method, where periodic boundary conditions are applied in all directions. Users are free to choose the fraction of each grain boundary type as well as the activation energy and pre-factor for each grain boundary diffusivity.


Deng, J., Morgan, D., and Szlufarska, I., "Kinetic Monte Carlo simulation of the effective diffusivity in grain boundary networks," Computational Materials Science 93, 36-45 (2014). DOI: 10.1016/j.commatsci.2014.06.028

Cite this work

Researchers should cite this work as follows:

  • Jie Deng, Navjeet Sandhu, Henry Wu, Dane Morgan, and Izabela Szlufarska, "Effective Grain Boundary Diffusivity Calculator," (2015).

  • Tam Mayeshiba (2015), "Grain Boundary Diffusion Calculator," (DOI: 10.4231/D37M04170).

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