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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," https://nanohub.org/resources/gbdiffusion (2015).