bicrystallography module

class bicrystallography.bicrystallography(sigma, misorientation, inclination, axis, lattice_parameter)[source]

Bases: object

Class to calculate grain boundary (GB) properties based on bicrystallography.

sigma

Sigma value representing the coincidence site lattice (CSL) density.

Type:

int

misorientation

Misorientation angle between grains (in degrees).

Type:

float

inclination

Inclination angle of the grain boundary (in degrees).

Type:

float

axis

Rotation axis vector (3D).

Type:

np.ndarray

lattice_parameter

Lattice parameter of the crystal.

Type:

float

__init__(sigma, misorientation, inclination, axis, lattice_parameter)[source]

Initialize a bicrystallography object.

Parameters:

  • sigma (int) – Sigma value representing the CSL density.

  • misorientation (float) – Misorientation angle (degrees).

  • inclination (float) – Inclination angle of the GB (degrees).

  • axis (list or np.ndarray) – Rotation axis vector.

  • lattice_parameter (float) – Lattice parameter of the crystal.

gb_props(oilab_output_file='/data/fcc0-10.txt', choose_decision=1)[source]

Assigns GB properties required for the calculation (read from oILAB output) and optionally prompt user to choose a disconnection mode.

Parameters:

  • oilab_output_file (str, optional) – Path to the OILAB output file. Defaults to “/data/fcc0-10.txt”.

  • choose_decision (bool, optional) – If True, allows user to choose disconnection mode. Defaults to True.

Returns:

  • gb_data (np.ndarray): GB data including sigma, misorientation, inclination, etc.

  • burgers_vector (float): Burgers vector magnitude of selected disconnection mode.

  • step_height (float): Step height of the selected disconnection mode.

Return type:

tuple