Tb₂Ti₂O₇ on HEiDi¶

Calculate the single-crystal neutron reflections of the pyrochlore Tb₂Ti₂O₇ on HEiDi at MLZ without any measured data. The structure, the wavelength and the extinction are in the project, and edi calculates every reflection up to the project's sin θ/λ limit.

The project is the catalogue case sc-neut-cwl_tb2ti2o7-heidi_simulation: the files the command line calculates with python -m edi calc docs/user/cli/sc-neut-cwl_tb2ti2o7-heidi_simulation/project and the app opens from its Examples.

Simulation Single sc neut cwl Bragg Crystal structure

import easydiffraction as edi

Load the project¶

project_path = edi.download_data('sc-neut-cwl_tb2ti2o7-heidi_simulation', destination='data')
project = edi.Project.load(project_path)
print(project.metadata.title)
print('Structures:', ', '.join(structure.name for structure in project.structures))
print('Experiments:', ', '.join(experiment.name for experiment in project.experiments))

Data 'sc-neut-cwl_tb2ti2o7-heidi_simulation' is at data/sc-neut-cwl_tb2ti2o7-heidi_simulation-8168d11af581/sc-neut-cwl_tb2ti2o7-heidi_simulation
Tb₂Ti₂O₇ [Fd-3m] · HEiDi @ MLZ (FRM II)
Structures: tb2ti2o7
Experiments: heidi

Calculate¶

There is nothing to fit: edi calculates the reflections from the model as it is.

project.calculate()

project.display.pattern('heidi')

project.display.structure('tb2ti2o7')

Report¶

The HTML report lists the structure, the experiment and the calculated reflections. Open it in a browser.

project.report.save_html('sc-neut-cwl_tb2ti2o7-heidi_simulation.html')

Saving report to 'sc-neut-cwl_tb2ti2o7-heidi_simulation.html'

Save¶

save_as writes the project to a folder of its own; the catalogue's copy stays as it was.

project.save_as('sc-neut-cwl_tb2ti2o7-heidi_simulation')

Saving project to 'sc-neut-cwl_tb2ti2o7-heidi_simulation'