pymatgen.apps.battery.battery_abc module¶

class
AbstractElectrode
[source]¶ Bases:
collections.abc.Sequence
,monty.json.MSONable
An Abstract Base Class representing an Electrode. It is essentially a sequence of VoltagePairs. Generally, subclasses only need to implement three abstract properties: voltage_pairs, working_ion and working_ion_entry.
The general concept is that all other battery properties such as capacity, etc. are derived from voltage pairs.
One of the major challenges with representing battery materials is keeping track of the normalization between different entries. For example, one entry might be TiO2 with one unit cell whereas another is LiTi2O4 with two unit cells. When computing battery properties, it is needed to always use a universal reference state otherwise you have normalization errors (e.g., the energy of LiTi2O4 must be divided by two to be compared with TiO2).
For properties such as volume, mass, or mAh transferred within the voltage pair, a universal convention is necessary. AbstractElectrode can query for extrinsic properties of several different AbstractVoltagePairs belonging to a single charge/discharge path and be confident that the normalization is being carried out properly throughout, even if more AbstractVoltagePairs are added later.
The universal normalization is defined by the reduced structural framework of the entries, which is common along the entire charge/discharge path. For example, LiTi2O4 has a reduced structural framework of TiO2. Another example is Li9V6P16O58 which would have a reduced structural framework of V3P8O29. Note that reduced structural frameworks need not be chargebalanced or physical, e.g. V3P8O29 is not chargebalanced, they are just a tool for normalization.
Example: for a LiTi2O4 > TiO2 AbstractVoltagePair, extrinsic quantities like mAh or cell volumes are given per TiO2 formula unit.
Developers implementing a new battery (other than the two general ones already implemented) need to implement a VoltagePair and an Electrode.

get_average_voltage
(min_voltage=None, max_voltage=None)[source]¶ Average voltage for path satisfying between a min and max voltage.
 Parameters
min_voltage (float) – The minimum allowable voltage for a given step.
max_voltage (float) – The maximum allowable voltage allowable for a given step.
 Returns
Average voltage in V across the insertion path (a subset of the path can be chosen by the optional arguments)

get_capacity_grav
(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]¶ Get the gravimetric capacity of the electrode.
 Parameters
min_voltage (float) – The minimum allowable voltage for a given step.
max_voltage (float) – The maximum allowable voltage allowable for a given step.
use_overall_normalization (booL) – If False, normalize by the discharged state of only the voltage pairs matching the voltage criteria. if True, use default normalization of the full electrode path.
 Returns
Gravimetric capacity in mAh/g across the insertion path (a subset of the path can be chosen by the optional arguments).

get_capacity_vol
(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]¶ Get the volumetric capacity of the electrode.
 Parameters
min_voltage (float) – The minimum allowable voltage for a given step.
max_voltage (float) – The maximum allowable voltage allowable for a given step.
use_overall_normalization (booL) – If False, normalize by the discharged state of only the voltage pairs matching the voltage criteria. if True, use default normalization of the full electrode path.
 Returns
Volumetric capacity in mAh/cc across the insertion path (a subset of the path can be chosen by the optional arguments)

get_energy_density
(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]¶  Parameters
min_voltage (float) – The minimum allowable voltage for a given step.
max_voltage (float) – The maximum allowable voltage allowable for a given step.
use_overall_normalization (booL) – If False, normalize by the discharged state of only the voltage pairs matching the voltage criteria. if True, use default normalization of the full electrode path.
 Returns
Energy density in Wh/L across the insertion path (a subset of the path can be chosen by the optional arguments).

get_specific_energy
(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]¶ Returns the specific energy of the battery in mAh/g.
 Parameters
min_voltage (float) – The minimum allowable voltage for a given step.
max_voltage (float) – The maximum allowable voltage allowable for a given step.
use_overall_normalization (booL) – If False, normalize by the discharged state of only the voltage pairs matching the voltage criteria. if True, use default normalization of the full electrode path.
 Returns
Specific energy in Wh/kg across the insertion path (a subset of the path can be chosen by the optional arguments)

property
max_delta_volume
¶ Maximum volume change along insertion

property
max_voltage
¶ Highest voltage along insertion

property
max_voltage_step
¶ Maximum absolute difference in adjacent voltage steps

property
min_voltage
¶ Lowest voltage along insertion

property
normalization_mass
¶

property
normalization_volume
¶

property
num_steps
¶ The number of distinct voltage steps in from fully charge to discharge based on the stable intermediate states

abstract property
voltage_pairs
¶ Returns all the VoltagePairs

abstract property
working_ion
¶ The working ion as an Element object

abstract property
working_ion_entry
¶ The working ion as an Entry object


class
AbstractVoltagePair
[source]¶ Bases:
object
An Abstract Base Class for a Voltage Pair.

abstract property
frac_charge
¶

abstract property
frac_discharge
¶

abstract property
mAh
¶

abstract property
mass_charge
¶

abstract property
mass_discharge
¶

abstract property
vol_charge
¶

abstract property
vol_discharge
¶

abstract property
voltage
¶

abstract property
working_ion_entry
¶

abstract property