diffsims.structure_factor.get_doyleturner_structure_factor(phase, hkl, scattering_parameter, voltage, return_parameters=False)[source]#

Return the structure factor for a given family of Miller indices using Doyle-Turner atomic scattering parameters [Doyle1968].

Assumes structure’s lattice parameters and Debye-Waller factors are expressed in Ångströms.

This function is adapted from EMsoft.

  • phase (orix.crystal_map.phase_list.Phase) – A phase container with a crystal structure and a space and point group describing the allowed symmetry operations.

  • hkl (numpy.ndarray or list) – Miller indices.

  • scattering_parameter (float) – Scattering parameter for these Miller indices.

  • voltage (float) – Beam energy in V.

  • return_parameters (bool, optional) – Whether to return a set of parameters derived from the calculation as a dictionary. Default is False.


  • structure_factor (float) – Structure factor F.

  • params (dict) – A dictionary with (key, item) (str, float) of parameters derived from the calculation. Only returned if return_parameters=True.