pymatgen.apps.battery.conversion_battery module

class ConversionElectrode(voltage_pairs, working_ion_entry, initial_comp)[source]

Bases: pymatgen.apps.battery.battery_abc.AbstractElectrode

Class representing a ConversionElectrode.

General constructor for ConversionElectrode. However, it is usually easier to construct a ConversionElectrode using one of the static constructors provided.

Parameters:
  • voltage_pairs – The voltage pairs making up the Conversion Electrode.
  • working_ion_entry – A single ComputedEntry or PDEntry representing the element that carries charge across the battery, e.g. Li.
  • initial_comp – Starting composition for ConversionElectrode.
as_dict()[source]
composition
static from_composition_and_entries(comp, entries_in_chemsys, working_ion_symbol='Li')[source]

Convenience constructor to make a ConversionElectrode from a composition and all entries in a chemical system.

Parameters:
  • comp – Starting composition for ConversionElectrode, e.g., Composition(“FeF3”)
  • entries_in_chemsys – Sequence containing all entries in a chemical system. E.g., all Li-Fe-F containing entries.
  • working_ion_symbol – Element symbol of working ion. Defaults to Li.
static from_composition_and_pd(comp, pd, working_ion_symbol='Li')[source]

Convenience constructor to make a ConversionElectrode from a composition and a phase diagram.

Parameters:
  • comp – Starting composition for ConversionElectrode, e.g., Composition(“FeF3”)
  • pd – A PhaseDiagram of the relevant system (e.g., Li-Fe-F)
  • working_ion_symbol – Element symbol of working ion. Defaults to Li.
classmethod from_dict(d)[source]
get_sub_electrodes(adjacent_only=True)[source]

If this electrode contains multiple voltage steps, then it is possible to use only a subset of the voltage steps to define other electrodes. For example, an LiTiO2 electrode might contain three subelectrodes: [LiTiO2 –> TiO2, LiTiO2 –> Li0.5TiO2, Li0.5TiO2 –> TiO2] This method can be used to return all the subelectrodes with some options

Parameters:adjacent_only – Only return electrodes from compounds that are adjacent on the convex hull, i.e. no electrodes returned will have multiple voltage steps if this is set true
Returns:A list of ConversionElectrode objects
get_summary_dict(print_subelectrodes=True)[source]
Parameters:print_subelectrodes – Also print data on all the possible subelectrodes
Returns:a summary of this electrode”s properties in dictionary format
is_super_electrode(conversion_electrode)[source]

Checks if a particular conversion electrode is a sub electrode of the current electrode. Starting from a more lithiated state may result in a subelectrode that is essentially on the same path. For example, a ConversionElectrode formed by starting from an FePO4 composition would be a super_electrode of a ConversionElectrode formed from an LiFePO4 composition.

voltage_pairs
working_ion

The working ion as an Element object

working_ion_entry
class ConversionVoltagePair(balanced_rxn, voltage, mAh, vol_charge, vol_discharge, mass_charge, mass_discharge, frac_charge, frac_discharge, entries_charge, entries_discharge, working_ion_entry)[source]

Bases: pymatgen.apps.battery.battery_abc.AbstractVoltagePair

A VoltagePair representing a Conversion Reaction with a defined voltage. Typically not initialized directly but rather used by ConversionElectrode.

Parameters:
  • balanced_rxn (BalancedReaction) – BalancedReaction for the step
  • voltage (float) – Voltage for the step
  • mAh (float) – Capacity of the step
  • vol_charge (float) – Volume of charged state
  • vol_discharge (float) – Volume of discharged state
  • mass_charge (float) – Mass of charged state
  • mass_discharge (float) – Mass of discharged state
  • frac_charge (float) – Fraction of working ion in the charged state
  • frac_discharge (float) – Fraction of working ion in the discharged state
  • entries_charge ([ComputedEntry]) – Entries in the charged state
  • entries_discharge ([ComputedEntry]) – Entries in discharged state
  • working_ion_entry (ComputedEntry) – Entry of the working ion.
as_dict()[source]
entries_charge
entries_discharge
frac_charge
frac_discharge
classmethod from_dict(d)[source]
static from_steps(step1, step2, normalization_els)[source]

Creates a ConversionVoltagePair from two steps in the element profile from a PD analysis.

Parameters:
  • step1 – Starting step
  • step2 – Ending step
  • normalization_els – Elements to normalize the reaction by. To ensure correct capacities.
mAh
mass_charge
mass_discharge
rxn
vol_charge
vol_discharge
voltage
working_ion
working_ion_entry