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The MaterialsHub group creates tools centered around atomic modeling of diffusion and defects.
Play a 2-D diffusion game
Calculates the effective diffusivity in a grain boundary network with two types of randomly...
This tool calculates the diffusivity of a dilute solute in an HCP lattice with the 8-frequency...
This tool calculates the diffusivity of a dilute solute in an FCC lattice with the 5-frequency...
Computes mean squared displacements and tracer diffusion coefficients from particle position...
Our tool development is funded through the NSF Software Infrastructure for Sustained Innovation program award number 1148011.
For other software and tools, see the University of Wisconsin-Madison Computational Materials Group webpage.