simulate_kinematic_scattering

diffsims.utils.sim_utils.simulate_kinematic_scattering(atomic_coordinates, element, accelerating_voltage, simulation_size=256, max_k=1.5, illumination='plane_wave', sigma=20, scattering_params='lobato')

Simulate electron scattering from arrangement of atoms comprising one elemental species.

Parameters:

• atomic_coordinates (array) – Array specifying atomic coordinates in structure.

• element (string) – Element symbol, e.g. “C”.

• accelerating_voltage (float) – Accelerating voltage in keV.

• simulation_size (int) – Simulation size, n, specifies the n x n array size for the simulation calculation.

• max_k (float) – Maximum scattering vector magnitude in reciprocal angstroms.

• illumination (string) – Either ‘plane_wave’ or ‘gaussian_probe’ illumination

• sigma (float) – Gaussian probe standard deviation, used when illumination == ‘gaussian_probe’

• scattering_params (string) – Type of scattering factor calculation to use. One of ‘lobato’, ‘xtables’.

Returns:

simulation – ElectronDiffraction simulation.

Return type:

ElectronDiffraction