Constituent Materials
If the structure of a single electrode is loaded in GeoDict, this structure is considered as the cathode for the half cell simulation.
The half cell is created by attaching the electrode in X+ direction to the separator. The lithium reservoir will be attached in X- direction to the separator.
If a material ID for the separator is provided, it must adhere to the rule that the half cell is assembled in the X-direction.
On top of the tab, the parameters for anode current collector and lithium reservoir can be modified. If not specified by a separate material ID in the structure, the parameters for the separator and the cathode current collector can also be defined.
If the structure is created with separate material IDs for cathode current collector and separator, these roles can be defined for the materials on the Electrochemistry subtab. In this case, the buttons for modifying the corresponding properties disappear from the top of the dialog.
Lithium Reservoir Parameters
Separator Parameters
For the separator, with Edit Model the Separator Width can be selected in number of voxels. Additionally, as already explained for the Charge Battery simulation, the ionic conductivity and ionic diffusivity of the electrolyte can be selected, or effective values can be defined. If Model the Separator Material as Porous is unchecked, the separator will be have the same properties as the electrolyte for the simulation. When using a solid electrolyte in an all-solid-state electrode, porous separator (and porous Binder / Conductive Additive) is always unchecked.
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Current Collector Parameters
Width, material, and electronic conductivity of the current collectors can be defined with the corresponding Edit Material buttons.
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Temperature
The Temperature defines the temperature during simulation in Kelvin (K), Celsius (°C), or Fahrenheit (°F). The material properties of active materials and electrolyte can strongly depend on the temperature.
This temperature-dependence of the material properties can currently be derived from the entries in the material database only for the electrical conductivity and density.
However, the temperature-dependent ionic diffusivity and the exchange current density are not yet available in the material database. Consequently, while the electrical conductivity values can be adjusted based on the selected temperature — provided that the temperature dependence is included in the database entry — the other material parameters must be manually modified to ensure consistency with the chosen temperature. To facilitate comparisons of simulations at different temperatures, we recommend duplicating the relevant materials in the database for each new temperature and updating the material properties accordingly.
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Electrode Material Parameters
In the Material tab, the constituent materials of the electrode are shown. In the same way as for battery charging, the parameters of the materials can be shown or modified in the tabs on the right.
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