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.