Intercalation

Startup

twod_materials.intercalation.startup.inject_ions(*args, **kwargs)[source]

Adds ions to a percentage of interstitial sites into a structure that results in an at% less than or equal to the specified atomic_fraction. Starts by filling interstitial sites with the largest voronoi radius, and then works downward.

Parameters:
  • structure (Structure) – Pymatgen Structure object to intercalate into.
  • ion (str) – name of atom to intercalate, e.g. ‘Li’, or ‘Mg’.
  • atomic_fraction (int) – This fraction of the final intercalated structure will be intercalated atoms. Must be < 1.0.
Returns:

structure. Includes intercalated atoms.

Analysis

twod_materials.intercalation.analysis.plot_ion_hull_and_voltages(ion, fmt=u'pdf')[source]

Plots the phase diagram between the pure material and pure ion, Connecting the points on the convex hull of the phase diagram.

Parameters:
  • ion (str) – name of atom that was intercalated, e.g. ‘Li’.
  • fmt (str) – matplotlib format style. Check the matplotlib docs for options.