pymatgen.apps.battery.analyzer module
Analysis classes for batteries
- class BatteryAnalyzer(struc_oxid, working_ion='Li', oxi_override=None)[source]
Bases:
objectA suite of methods for starting with an oxidized structure and determining its potential as a battery
Pass in a structure for analysis
- Parameters:
struc_oxid – a Structure object; oxidation states must be assigned for this structure; disordered structures should be OK
working_ion – a String symbol or Element for the working ion.
oxi_override – a dict of String element symbol, Integer oxidation state pairs. by default, H, C, N, O, F, S, Cl, Se, Br, Te, I are considered anions.
- get_max_capgrav(remove=True, insert=True)[source]
Give max capacity in mAh/g for inserting and removing a charged ion Note that the weight is normalized to the most ion-packed state, thus removal of 1 Li from LiFePO4 gives the same capacity as insertion of 1 Li into FePO4.
- Parameters:
remove – (bool) whether to allow ion removal
insert – (bool) whether to allow ion insertion
- Returns:
max grav capacity in mAh/g
- get_max_capvol(remove=True, insert=True, volume=None)[source]
Give max capacity in mAh/cc for inserting and removing a charged ion into base structure.
- Parameters:
remove – (bool) whether to allow ion removal
insert – (bool) whether to allow ion insertion
volume – (float) volume to use for normalization (default=volume of initial structure)
- Returns:
max vol capacity in mAh/cc
- get_removals_int_oxid()[source]
Returns a set of ion removal steps, e.g. set([1.0 2.0 4.0]) etc. in order to produce integer oxidation states of the redox metals. If multiple redox metals are present, all combinations of reduction/oxidation are tested. Note that having more than 3 redox metals will likely slow down the algorithm.
Examples
LiFePO4 will return [1.0] Li4Fe3Mn1(PO4)4 will return [1.0, 2.0, 3.0, 4.0]) Li6V4(PO4)6 will return [4.0, 6.0]) note that this example is not normalized
- Returns:
array of integer ion removals. If you double the unit cell, your answers will be twice as large!
- property max_ion_insertion[source]
Maximum number of ion A that can be inserted while maintaining charge-balance. No consideration is given to whether there (geometrically speaking) are ion sites to actually accommodate the extra ions.
- Returns:
integer amount of ion. Depends on cell size (this is an ‘extrinsic’ function!)