Find Grain Boundaries

In this example, I will show you how to print out available Σ, rotation angles, grain boundary (GB) planes, and coincident site lattice (CSL) matrices from a given rotation axis. The purpose of this method is to provide you the grain boundary information. For example, if you are not sure what the GB plane is for a GB you want to generate, you can find this information in GBInformation, which is a dict object. Let’s say you want to create a Σ3[110] GB, but you are not sure what the available GB planes are. To find this information

from aimsgb import GBInformation

print(GBInformation([1, 1, 0], 30).__str__())

Grain boundary information for rotation axis: 110
Show the sigma values up to 30 (Note: * means twist GB, Theta is the rotation angle)
|  Sigma  |  Theta  | GB plane   | CSL matrix   |
|---------+---------+------------+--------------|
|    3    |  70.53  | (-1 1 1)   | -1  1  1     |
|         |         | (1 -1 2)   | 1 -1  1      |
|         |         | (1 1 0)*   | 1  2  0      |
|    9    |  38.94  | (-1 1 -4)  | -1 -2  1     |
|         |         | (-2 2 1)   | 1  2  1      |
|         |         | (1 1 0)*   | -4  1  0     |
|   11    |  50.48  | (-3 3 2)   | -3  1  1     |
|         |         | (1 -1 3)   | 3 -1  1      |
|         |         | (1 1 0)*   | 2  3  0      |
|   17    |  86.63  | (3 -3 -4)  | 3 -2  1      |
|         |         | (-2 2 -3)  | -3  2  1     |
|         |         | (1 1 0)*   | -4 -3  0     |
|   19    |  26.53  | (-3 3 1)   | -3  1  1     |
|         |         | (1 -1 6)   | 3 -1  1      |
|         |         | (1 1 0)*   | 1  6  0      |
|   27    |  31.59  | (-5 5 2)   | -5  1  1     |
|         |         | (1 -1 5)   | 5 -1  1      |
|         |         | (1 1 0)*   | 2  5  0      |

Here, I print out the GB information with Σ up to 30. As you can see, the available GB planes for a Σ3[110] GB are (-1 1 1), (1 -1 2), and (1 1 0). (-1 1 1) and (1 -1 2) are for tilt GB and (1 1 0) is for twist GB.