Misorientation is a script that allows you to determine misorientation axis and angle across a grain boundary between two crystals A and B of known orientation (2 sets of Euler angles) and crystal parameters (a,b,c, alpha, beta, gamma).
- Python 2.7 with Matplotlib, Numpy, Tkinter, PIL (available through Enthought Canopy or Anaconda distributions for instance).
- Mac users need to install Active Tcl.
- Run the script python /my-path-to-the-script/misorientation.py
The two crystals are represented on a stereographic projection, as shown below.
- Enter the crystal structure or import it from the menu bar. The structure can be modified/added by modifying the structure.txt file. The format is: name a b c alpha beta gamma space group.
- Enter the maximum indice to define the number of poles/directions.
- Enter the Euler angles of crystal A and B
- Click the Plot button
- Click on the misorientation button with "Show indices" button ticked. The misorientation axes will be shown
- By ticking "Show angle", "Show axes" and "Show numbers" followed by "Misorientation" will show respectively the misorientation angle, axes indices and a number. All these data can be exported in a txt file, located in the parent directory, using the menu "Save" and "Save data".
- Modify the number of poles/directions shown by increasing the d value (interplanar distance) by a given increment.
- Draw directions instead of poles by ticking the uvw button before plotting.
- Add a pole/direction by clicking the "Add" button, or a family of equivalent poles/directions (circular permutations of the indices) by clicking "Symmetry"
- Draw a plane by clicking the "Plane" button.
(For hexagonal structure, the third indice is omitted for poles).