Where can I find the methodology of the battery explorer?

ganfisher · January 22, 2024, 8:53am

I wonder how the battery explorer confirms the maximum capacities of the electrodes, but I cannot find the related methodology.

howard_li · January 29, 2024, 10:50pm

Hi there! I found the source functions that generate the capacities - hope this helps!

github.com

materialsproject/pymatgen/blob/b40ce6ed2b0c85d200ee2f7ada36867cb6255742/pymatgen/apps/battery/insertion_battery.py#L472


      
          _mass_discharge = comp_discharge.weight / norm_discharge
          
          _num_ions_transferred = (comp_discharge[working_element] / norm_discharge) - (
              comp_charge[working_element] / norm_charge
          )
          
          _voltage = (
              ((entry_charge.energy / norm_charge) - (entry_discharge.energy / norm_discharge)) / _num_ions_transferred
              + working_ion_entry.energy_per_atom
          ) / working_ion_valence
          _mAh = _num_ions_transferred * Charge(1, "e").to("C") * Time(1, "s").to("h") * N_A * 1000 * working_ion_valence
          
          _frac_charge = comp_charge.get_atomic_fraction(working_element)
          _frac_discharge = comp_discharge.get_atomic_fraction(working_element)
          
          vpair = InsertionVoltagePair(
              voltage=_voltage,
              mAh=_mAh,
              mass_charge=_mass_charge,
              mass_discharge=_mass_discharge,
              vol_charge=_vol_charge,

the above calculates the mAh for a given voltage pair
https://github.com/materialsproject/pymatgen/blob/b40ce6ed2b0c85d200ee2f7ada36867cb6255742/pymatgen/apps/battery/battery_abc.py#L255
the above calculates capacity normalized by weight, to mAh/g