Merge pull request pybamm-team#3919 from DrSOKane/composite-plating

Lithium plating upgrades

CHANGELOG.md

@@ -5,6 +5,8 @@
 - Added `plot_thermal_components` to plot the contributions to the total heat generation in a battery ([#4021](https://github.com/pybamm-team/PyBaMM/pull/4021))
 - Added functions for normal probability density function (`pybamm.normal_pdf`) and cumulative distribution function (`pybamm.normal_cdf`) ([#3999](https://github.com/pybamm-team/PyBaMM/pull/3999))
 - Updates multiprocess `Pool` in `BaseSolver.solve()` to be constructed with context `fork`. Adds small example for multiprocess inputs. ([#3974](https://github.com/pybamm-team/PyBaMM/pull/3974))
+- Lithium plating now works on composite electrodes ([#3919](https://github.com/pybamm-team/PyBaMM/pull/3919))
+- Added lithium plating parameters to `Ecker2015` and `Ecker2015_graphite_halfcell` parameter sets ([#3919](https://github.com/pybamm-team/PyBaMM/pull/3919))
 - Added custom experiment steps ([#3835](https://github.com/pybamm-team/PyBaMM/pull/3835))
 - Added support for macOS arm64 (M-series) platforms. ([#3789](https://github.com/pybamm-team/PyBaMM/pull/3789))
 - Added the ability to specify a custom solver tolerance in `get_initial_stoichiometries` and related functions ([#3714](https://github.com/pybamm-team/PyBaMM/pull/3714))
@@ -19,6 +21,7 @@
 - Fixed a bug where independent variables were removed from models even if they appeared in events ([#4019](https://github.com/pybamm-team/PyBaMM/pull/4019))
 - Fix bug with upwind and downwind schemes producing the wrong discretised system ([#3979](https://github.com/pybamm-team/PyBaMM/pull/3979))
 - Allow evaluation of an `Interpolant` object with a number ([#3932](https://github.com/pybamm-team/PyBaMM/pull/3932))
+- Added scale to dead lithium variable ([#3919](https://github.com/pybamm-team/PyBaMM/pull/3919))
 - `plot_voltage_components` now works even if the time does not start at 0 ([#3915](https://github.com/pybamm-team/PyBaMM/pull/3915))
 - Fixed bug where separator porosity was used in calculation instead of transport efficiency ([#3905](https://github.com/pybamm-team/PyBaMM/pull/3905))
 - Initial voltage can now match upper or lower cut-offs exactly ([#3842](https://github.com/pybamm-team/PyBaMM/pull/3842))

pybamm/input/parameters/lithium_ion/Ecker2015.py

@@ -293,6 +293,97 @@ def nco_electrolyte_exchange_current_density_Ecker2015(c_e, c_s_surf, c_s_max, T
     return m_ref * arrhenius * c_e**0.5 * c_s_surf**0.5 * (c_s_max - c_s_surf) ** 0.5
 
 
+def plating_exchange_current_density_OKane2020(c_e, c_Li, T):
+    """
+    Exchange-current density for Li plating reaction [A.m-2].
+    References
+    ----------
+    .. [1] O’Kane, Simon EJ, Ian D. Campbell, Mohamed WJ Marzook, Gregory J. Offer, and
+    Monica Marinescu. "Physical origin of the differential voltage minimum associated
+    with lithium plating in Li-ion batteries." Journal of The Electrochemical Society
+    167, no. 9 (2020): 090540.
+    Parameters
+    ----------
+    c_e : :class:`pybamm.Symbol`
+        Electrolyte concentration [mol.m-3]
+    c_Li : :class:`pybamm.Symbol`
+        Plated lithium concentration [mol.m-3]
+    T : :class:`pybamm.Symbol`
+        Temperature [K]
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Exchange-current density [A.m-2]
+    """
+
+    k_plating = pybamm.Parameter("Lithium plating kinetic rate constant [m.s-1]")
+
+    return pybamm.constants.F * k_plating * c_e
+
+
+def stripping_exchange_current_density_OKane2020(c_e, c_Li, T):
+    """
+    Exchange-current density for Li stripping reaction [A.m-2].
+
+    References
+    ----------
+
+    .. [1] O’Kane, Simon EJ, Ian D. Campbell, Mohamed WJ Marzook, Gregory J. Offer, and
+    Monica Marinescu. "Physical origin of the differential voltage minimum associated
+    with lithium plating in Li-ion batteries." Journal of The Electrochemical Society
+    167, no. 9 (2020): 090540.
+
+    Parameters
+    ----------
+
+    c_e : :class:`pybamm.Symbol`
+        Electrolyte concentration [mol.m-3]
+    c_Li : :class:`pybamm.Symbol`
+        Plated lithium concentration [mol.m-3]
+    T : :class:`pybamm.Symbol`
+        Temperature [K]
+
+    Returns
+    -------
+
+    :class:`pybamm.Symbol`
+        Exchange-current density [A.m-2]
+    """
+
+    k_plating = pybamm.Parameter("Lithium plating kinetic rate constant [m.s-1]")
+
+    return pybamm.constants.F * k_plating * c_Li
+
+
+def SEI_limited_dead_lithium_OKane2022(L_sei):
+    """
+    Decay rate for dead lithium formation [s-1].
+    References
+    ----------
+    .. [1] Simon E. J. O'Kane, Weilong Ai, Ganesh Madabattula, Diega Alonso-Alvarez,
+    Robert Timms, Valentin Sulzer, Jaqueline Sophie Edge, Billy Wu, Gregory J. Offer
+    and Monica Marinescu. "Lithium-ion battery degradation: how to model it."
+    Physical Chemistry: Chemical Physics 24, no. 13 (2022): 7909-7922.
+    Parameters
+    ----------
+    L_sei : :class:`pybamm.Symbol`
+        Total SEI thickness [m]
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Dead lithium decay rate [s-1]
+    """
+
+    gamma_0 = pybamm.Parameter("Dead lithium decay constant [s-1]")
+    L_inner_0 = pybamm.Parameter("Initial inner SEI thickness [m]")
+    L_outer_0 = pybamm.Parameter("Initial outer SEI thickness [m]")
+    L_sei_0 = L_inner_0 + L_outer_0
+
+    gamma = gamma_0 * L_sei_0 / L_sei
+
+    return gamma
+
+
 def electrolyte_diffusivity_Ecker2015(c_e, T):
     """
     Diffusivity of LiPF6 in EC:DMC as a function of ion concentration [1, 2, 3].
@@ -409,6 +500,18 @@ def get_parameter_values():
 
     return {
         "chemistry": "lithium_ion",
+        # lithium plating
+        "Lithium metal partial molar volume [m3.mol-1]": 1.3e-05,
+        "Lithium plating kinetic rate constant [m.s-1]": 1e-10,
+        "Exchange-current density for plating [A.m-2]"
+        "": plating_exchange_current_density_OKane2020,
+        "Exchange-current density for stripping [A.m-2]"
+        "": stripping_exchange_current_density_OKane2020,
+        "Initial plated lithium concentration [mol.m-3]": 0.0,
+        "Typical plated lithium concentration [mol.m-3]": 1000.0,
+        "Lithium plating transfer coefficient": 0.5,
+        "Dead lithium decay constant [s-1]": 1e-06,
+        "Dead lithium decay rate [s-1]": SEI_limited_dead_lithium_OKane2022,
         # sei
         "Ratio of lithium moles to SEI moles": 2.0,
         "Inner SEI reaction proportion": 0.5,
@@ -530,5 +633,6 @@ def get_parameter_values():
             "Zhao2018",
             "Hales2019",
             "Richardson2020",
+            "OKane2020",
         ],
     }

pybamm/input/parameters/lithium_ion/Ecker2015_graphite_halfcell.py

@@ -180,6 +180,97 @@ def graphite_electrolyte_exchange_current_density_Ecker2015(c_e, c_s_surf, c_s_m
     return m_ref * arrhenius * c_e**0.5 * c_s_surf**0.5 * (c_s_max - c_s_surf) ** 0.5
 
 
+def plating_exchange_current_density_OKane2020(c_e, c_Li, T):
+    """
+    Exchange-current density for Li plating reaction [A.m-2].
+    References
+    ----------
+    .. [1] O’Kane, Simon EJ, Ian D. Campbell, Mohamed WJ Marzook, Gregory J. Offer, and
+    Monica Marinescu. "Physical origin of the differential voltage minimum associated
+    with lithium plating in Li-ion batteries." Journal of The Electrochemical Society
+    167, no. 9 (2020): 090540.
+    Parameters
+    ----------
+    c_e : :class:`pybamm.Symbol`
+        Electrolyte concentration [mol.m-3]
+    c_Li : :class:`pybamm.Symbol`
+        Plated lithium concentration [mol.m-3]
+    T : :class:`pybamm.Symbol`
+        Temperature [K]
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Exchange-current density [A.m-2]
+    """
+
+    k_plating = pybamm.Parameter("Lithium plating kinetic rate constant [m.s-1]")
+
+    return pybamm.constants.F * k_plating * c_e
+
+
+def stripping_exchange_current_density_OKane2020(c_e, c_Li, T):
+    """
+    Exchange-current density for Li stripping reaction [A.m-2].
+
+    References
+    ----------
+
+    .. [1] O’Kane, Simon EJ, Ian D. Campbell, Mohamed WJ Marzook, Gregory J. Offer, and
+    Monica Marinescu. "Physical origin of the differential voltage minimum associated
+    with lithium plating in Li-ion batteries." Journal of The Electrochemical Society
+    167, no. 9 (2020): 090540.
+
+    Parameters
+    ----------
+
+    c_e : :class:`pybamm.Symbol`
+        Electrolyte concentration [mol.m-3]
+    c_Li : :class:`pybamm.Symbol`
+        Plated lithium concentration [mol.m-3]
+    T : :class:`pybamm.Symbol`
+        Temperature [K]
+
+    Returns
+    -------
+
+    :class:`pybamm.Symbol`
+        Exchange-current density [A.m-2]
+    """
+
+    k_plating = pybamm.Parameter("Lithium plating kinetic rate constant [m.s-1]")
+
+    return pybamm.constants.F * k_plating * c_Li
+
+
+def SEI_limited_dead_lithium_OKane2022(L_sei):
+    """
+    Decay rate for dead lithium formation [s-1].
+    References
+    ----------
+    .. [1] Simon E. J. O'Kane, Weilong Ai, Ganesh Madabattula, Diega Alonso-Alvarez,
+    Robert Timms, Valentin Sulzer, Jaqueline Sophie Edge, Billy Wu, Gregory J. Offer
+    and Monica Marinescu. "Lithium-ion battery degradation: how to model it."
+    Physical Chemistry: Chemical Physics 24, no. 13 (2022): 7909-7922.
+    Parameters
+    ----------
+    L_sei : :class:`pybamm.Symbol`
+        Total SEI thickness [m]
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Dead lithium decay rate [s-1]
+    """
+
+    gamma_0 = pybamm.Parameter("Dead lithium decay constant [s-1]")
+    L_inner_0 = pybamm.Parameter("Initial inner SEI thickness [m]")
+    L_outer_0 = pybamm.Parameter("Initial outer SEI thickness [m]")
+    L_sei_0 = L_inner_0 + L_outer_0
+
+    gamma = gamma_0 * L_sei_0 / L_sei
+
+    return gamma
+
+
 def electrolyte_diffusivity_Ecker2015(c_e, T):
     """
     Diffusivity of LiPF6 in EC:DMC as a function of ion concentration [1, 2, 3].
@@ -332,6 +423,17 @@ def get_parameter_values():
 
     return {
         "chemistry": "lithium_ion",
+        # lithium plating
+        "Lithium plating kinetic rate constant [m.s-1]": 1e-10,
+        "Exchange-current density for plating [A.m-2]"
+        "": plating_exchange_current_density_OKane2020,
+        "Exchange-current density for stripping [A.m-2]"
+        "": stripping_exchange_current_density_OKane2020,
+        "Initial plated lithium concentration [mol.m-3]": 0.0,
+        "Typical plated lithium concentration [mol.m-3]": 1000.0,
+        "Lithium plating transfer coefficient": 0.5,
+        "Dead lithium decay constant [s-1]": 1e-06,
+        "Dead lithium decay rate [s-1]": SEI_limited_dead_lithium_OKane2022,
         # sei
         "Ratio of lithium moles to SEI moles": 2.0,
         "Inner SEI reaction proportion": 0.5,
@@ -435,5 +537,6 @@ def get_parameter_values():
             "Hales2019",
             "Xu2019",
             "Richardson2020",
+            "OKane2020",
         ],
     }

pybamm/models/full_battery_models/base_battery_model.py

@@ -609,14 +609,12 @@ def __init__(self, extra_options):
                 and options["particle"] == "Fickian diffusion"
                 and options["particle mechanics"] == "none"
                 and options["loss of active material"] == "none"
-                and options["lithium plating"] == "none"
             ):
                 raise pybamm.OptionError(
                     "If there are multiple particle phases: 'surface form' cannot be "
                     "'false', 'particle size' must be 'single', 'particle' must be "
                     "'Fickian diffusion'. Also the following must "
-                    "be 'none': 'particle mechanics', "
-                    "'loss of active material', 'lithium plating'"
+                    "be 'none': 'particle mechanics', 'loss of active material'"
                 )
 
         # Check options are valid

pybamm/models/full_battery_models/lithium_ion/base_lithium_ion_model.py

@@ -331,17 +331,22 @@ def set_lithium_plating_submodel(self):
             if domain != "separator":
                 domain = domain.split()[0].lower()
                 lithium_plating_opt = getattr(self.options, domain)["lithium plating"]
-                if lithium_plating_opt == "none":
-                    self.submodels[f"{domain} lithium plating"] = (
-                        pybamm.lithium_plating.NoPlating(
-                            self.param, domain, self.options
+                phases = self.options.phases[domain]
+                for phase in phases:
+                    if lithium_plating_opt == "none":
+                        submodel = pybamm.lithium_plating.NoPlating(
+                            self.param, domain, self.options, phase
                         )
-                    )
-                else:
-                    x_average = self.options["x-average side reactions"] == "true"
-                    self.submodels[f"{domain} lithium plating"] = (
-                        pybamm.lithium_plating.Plating(
-                            self.param, domain, x_average, self.options
+                    else:
+                        x_average = self.options["x-average side reactions"] == "true"
+                        submodel = pybamm.lithium_plating.Plating(
+                            self.param, domain, x_average, self.options, phase
+                        )
+                    self.submodels[f"{domain} {phase} lithium plating"] = submodel
+                if len(phases) > 1:
+                    self.submodels[f"{domain} total lithium plating"] = (
+                        pybamm.lithium_plating.TotalLithiumPlating(
+                            self.param, domain, self.options
                         )
                     )
 

pybamm/models/submodels/interface/base_interface.py

@@ -38,6 +38,7 @@ def __init__(self, param, domain, reaction, options, phase="primary"):
         if reaction in [
             "lithium-ion main",
             "lithium metal plating",
+            "lithium plating",
             "SEI",
             "SEI on cracks",
         ]:

pybamm/models/submodels/interface/lithium_plating/__init__.py

@@ -1,3 +1,4 @@
 from .base_plating import BasePlating
 from .no_plating import NoPlating
 from .plating import Plating
+from .total_lithium_plating import TotalLithiumPlating