pymatgen.apps.battery.conversion_battery module

This module contains the classes to build a ConversionElectrode.

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]

Returns: MSONable dict.

property composition

Composition

Type

Returns

static from_composition_and_entries(comp, entries_in_chemsys, working_ion_symbol='Li', allow_unstable=False)[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', allow_unstable=False)[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.

  • allow_unstable – Allow compositions that are unstable

classmethod from_dict(d)[source]
Parameters

d (dict) – Dict representation

Returns

ConversionElectrode

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.

property voltage_pairs

All voltage pairs.

Type

Returns

property working_ion

The working ion as an Element object

property working_ion_entry

Working ion as an entry.

Type

Returns

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]

Returns: MSONable dict

property entries_charge

Entries pertaining to charged electrode.

Type

Returns

property entries_discharge

Entries pertaining to discharged electrode.

Type

Returns

property frac_charge

Amount of working ion at charge

Type

Returns

property frac_discharge

Amount of working ion at discharge

Type

Returns

classmethod from_dict(d)[source]
Parameters

d (dict) – Dict representation

Returns

ConversionVoltagePair

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.

property mAh

Energy in mAh.

Type

Returns

property mass_charge

Mass of charged electrode.

Type

Returns

property mass_discharge

Mass of discharged electrode.

Type

Returns

property rxn

Reaction representing the conversion.

Type

Returns

property vol_charge

Volume of charged electrode.

Type

Returns

property vol_discharge

Volume of discharged electrode.

Type

Returns

property voltage

Voltage of electrode

Type

Returns

property working_ion

working ion

Type

Returns

property working_ion_entry

Working ion entry

Type

Returns