Tools for Atomistic Modeling
Grain Tracking Algorithm (GTA)
The GTA enables the quantitative characterization of grain size, grain orientation, and sample texture while also tracking these features as a function of time during simulations of dynamic behavior. This data can be presented in ways that are commonplace within the experimental community, such as pole figures, inverse pole figures, and orientation maps, in order to further connect computational and experimental research. If you find this tool useful for your research, please cite our GTA paper:
Tracking Microstructure of Crystalline Materials: A Post-Processing Algorithm for Atomistic Simulations
Panzarino JF, Rupert TJ. JOM, (2014) 66:417.
(NOTE: The files below were updated on 04/07/2017 to Version 2.7)
Instruction File:
Raw Code:
Nanocrystalline FCC Example:
This example contains a nanocrystalline FCC Ni sample with an average grain size of 3 nm and 12 grains (fewer grains can be found if you choose a large cutoff angle and do not acknowledge low angle grain boundaries). The crystals were given random orientations to create a sample without any preferred texture. Two CFG files are included, from two different timesteps in an equilibration simulation at 300 K. The Instructions file above contains the information needed to run this example. Please note that the samples have already been analyzed and the GTA outputs have been stored in the "Outputfiles" folder. You can quickly observe the outputs now or perhaps save them for comparison with your own analysis runs.
Bicrystal BCC Example:
This example contains a BCC Fe bicrystal sample. Two CFG files are included, from two different timesteps in an equilibration simulations at 300 K. The Instructions file above contains the information needed to run this example. Please note that the samples have already been analyzed and the GTA outputs have been stored in the "Outputfiles" folder. You can quickly observe the outputs now or perhaps save them for comparison with your own analysis runs.