A three-dimensional heterogeneous electrochemical simulation method and device for all-solid-state batteries

Abstract

The application provides a full-solid battery three-dimensional heterogeneous electrochemical simulation method and device, and is applied to the technical field of full-solid batteries. The method comprises the following steps: obtaining three-dimensional reconstruction data of a full-solid battery after multiphase segmentation. According to the three-dimensional reconstruction data, a three-dimensional heterogeneous simulation model of the full-solid battery is constructed, and a plurality of simulation regions and a plurality of simulation interfaces of the full-solid battery are determined in the three-dimensional heterogeneous simulation model. The simulation interfaces at least include the interface between the active material and the solid-state electrolyte. The region calculation conditions corresponding to each simulation region are determined, and the interface calculation conditions corresponding to each simulation interface are determined. Based on the region calculation conditions and the interface calculation conditions, electrochemical simulation is performed on the three-dimensional heterogeneous simulation model, and the local simulation result of the full-solid battery is obtained, so that the problem of insufficient accuracy of the local electrochemical simulation result of the full-solid battery existing in the traditional battery simulation method can be solved.

Description

Technical Field

[0001] This application relates to the field of all-solid-state battery technology, and in particular to a three-dimensional heterogeneous electrochemical simulation method and apparatus for all-solid-state batteries. Background Technology

[0002] All-solid-state batteries have become an important research direction in the fields of power batteries and energy storage batteries due to their high safety and high energy density potential. For systems such as high-nickel ternary cathodes, sulfide solid electrolytes, and silicon-carbon anodes, battery performance is not only affected by the intrinsic parameters of the materials, but also closely related to the microstructure inside the composite electrode. For example, the contact state between the active material and the solid electrolyte, the continuity of the solid electrolyte phase, the connectivity of the conductive network, and the distribution of pores or cracks all affect the ion transport, electron transport, and interfacial reaction processes inside the battery.

[0003] Traditional battery simulation methods typically base modeling on macroscopic geometry, homogeneous porous electrode assumptions, or parametric continuum models. While some methods can extract microscopic parameters by incorporating microscopic characterization or image analysis results, these parameters are usually used as equivalent parameters in a homogeneous model, failing to directly reflect the local non-uniform distributions in the real three-dimensional microstructure. For all-solid-state batteries, the contact state at the solid-solid interface significantly influences local reaction kinetics and interfacial impedance. Using only homogeneous modeling methods cannot accurately represent the impact of local contact differences, transport bottlenecks, interfacial contact loss, and crack defects on electrochemical performance.

[0004] Furthermore, all-solid-state batteries may experience heat accumulation, particle expansion, local stress changes, interface damage, and contact degradation during charging and discharging. Traditional simulation methods, when dealing with high-resolution three-dimensional heterogeneous structures, are prone to problems such as large computational load, drastic changes in local variables, and unstable nonlinear solutions, making it difficult to balance high-fidelity description at the microstructure level with simulation efficiency at the whole cell level.

[0005] Therefore, how to establish a three-dimensional heterogeneous electrochemical simulation model suitable for all-solid-state batteries based on the reconstruction results of real microstructures, and obtain stable and reliable local simulation results while considering regional differences and interface states, has become an urgent problem to be solved. Summary of the Invention

[0006] The purpose of this application is to provide a three-dimensional heterogeneous electrochemical simulation method and device for all-solid-state batteries, which solves the problem of insufficient accuracy of local electrochemical simulation results in all-solid-state batteries by traditional battery simulation methods.

[0007] In a first aspect, embodiments of this application provide a three-dimensional heterogeneous electrochemical simulation method for all-solid-state batteries. The method includes: acquiring three-dimensional reconstruction data of the all-solid-state battery after multiphase segmentation; constructing a three-dimensional heterogeneous simulation model of the all-solid-state battery based on the three-dimensional reconstruction data, and determining multiple simulation regions and multiple simulation interfaces of the all-solid-state battery within the three-dimensional heterogeneous simulation model. The simulation interfaces include at least the interface between the active material and the solid electrolyte; determining the region calculation conditions corresponding to each simulation region, and determining the interface calculation conditions corresponding to each simulation interface; and performing electrochemical simulation on the three-dimensional heterogeneous simulation model based on the region calculation conditions and the interface calculation conditions to obtain local simulation results of the all-solid-state battery.

[0008] The three-dimensional heterogeneous electrochemical simulation method for all-solid-state batteries provided in this application obtains three-dimensional reconstructed data after multiphase segmentation, enabling the simulation input to directly incorporate the three-dimensional distribution information of the real microstructure of the all-solid-state battery. A three-dimensional heterogeneous simulation model is constructed based on this reconstructed data, and multiple simulation regions and interfaces are defined within the model. This allows for the differentiation and expression of regional differences corresponding to different structures and the interface relationships between adjacent regions within the simulation model. Regional calculation conditions are determined for each simulation region, and interface calculation conditions are determined for each simulation interface. This allows the electrochemical simulation to no longer rely solely on overall homogeneous parameters but to consider transport behavior within regions and electrochemical behavior at interfaces separately. Finally, electrochemical simulation is performed on the three-dimensional heterogeneous simulation model based on the calculation conditions for each region and interface, yielding local simulation results for the all-solid-state battery. Therefore, this application improves the ability of the all-solid-state battery simulation model to represent the real three-dimensional microstructure, enabling local transport differences, the interface influence between active materials and the solid electrolyte, and local electrochemical responses to be reflected in the simulation results, thereby improving the accuracy of all-solid-state battery electrochemical performance prediction and local failure analysis.

[0009] One possible implementation involves constructing a three-dimensional heterogeneous simulation model of the all-solid-state battery based on three-dimensional reconstruction data. This includes: determining the distribution of the internal microstructures of the all-solid-state battery in three-dimensional space based on the three-dimensional reconstruction data; establishing a three-dimensional computational domain for electrochemical simulation based on the distribution; and constructing the three-dimensional heterogeneous simulation model of the all-solid-state battery based on the three-dimensional computational domain and the structural phase identifiers corresponding to different locations within the three-dimensional computational domain.

[0010] One possible implementation involves determining multiple simulation regions and interfaces for the all-solid-state battery within a three-dimensional heterogeneous simulation model. This includes: dividing the three-dimensional heterogeneous simulation model into regions based on the structural phase identifiers corresponding to different locations within the model, thus obtaining multiple simulation regions; and determining multiple simulation interfaces between these regions based on the contact relationships between adjacent simulation regions.

[0011] One possible implementation involves determining the region calculation conditions for each simulation region, including: for any simulation region, determining the local material calculation conditions based on the structural phase identifier corresponding to that simulation region; determining the local transport calculation conditions for that simulation region based on the local transport parameters corresponding to that simulation region; and determining the region calculation conditions for that simulation region based on the local material calculation conditions and the local transport calculation conditions.

[0012] One possible implementation involves determining the interface calculation conditions for each simulation interface, including: for any simulation interface, determining the interface type based on the adjacent simulation regions connected to the interface; determining the interface function state of the simulation interface based on its interface state in the 3D heterogeneous simulation model; and determining the interface calculation conditions based on the interface type and function state of the simulation interface.

[0013] One possible implementation involves determining the interface interaction state of the simulation interface based on its interface state in a 3D heterogeneous simulation model. This includes: when the simulation interface is an interface between an active material and a solid electrolyte, acquiring interface contact state data, which represents contact effectiveness, mechanical interaction state, damage evolution state, and reconstruction reliability. Based on the interface contact state data, determining the contact factor of the simulation interface. Finally, based on the contact factor, determining the interface interaction state of the simulation interface.

[0014] One possible implementation involves determining the interface interaction state of the simulation interface based on the contact factor, including: determining the local reactivity of the simulation interface based on the contact factor; and determining the interface interaction state of the simulation interface based on the local reactivity. The interface interaction state is used to determine the interface calculation conditions of the simulation interface.

[0015] One possible implementation involves performing electrochemical simulations on a three-dimensional heterogeneous simulation model based on the computational conditions of each region and each interface to obtain local simulation results of the all-solid-state battery. This includes: simulating local transport processes in the corresponding simulation regions based on the computational conditions of each region; simulating local interface response processes in the corresponding simulation interfaces based on the computational conditions of each interface; and determining the local simulation results of the all-solid-state battery based on the coupling results of the local transport process simulation and the local interface response process simulation.

[0016] One possible implementation involves performing electrochemical simulations on a three-dimensional heterogeneous simulation model based on the computational conditions of each region and interface to obtain local simulation results for the all-solid-state battery. This includes: determining the local heterogeneous solution region and the global equivalent solution region within the three-dimensional heterogeneous simulation model; performing heterogeneous electrochemical solutions on the local heterogeneous solution region based on the region and interface computational conditions corresponding to the local heterogeneous solution region; performing equivalent electrochemical solutions on the global equivalent solution region based on the equivalent computational conditions corresponding to the global equivalent solution region; and determining the local simulation results of the all-solid-state battery based on the boundary coupling relationship between the local heterogeneous solution region and the global equivalent solution region.

[0017] One possible implementation of the three-dimensional heterogeneous electrochemical simulation method for all-solid-state batteries provided in this application embodiment further includes: during the electrochemical simulation of the three-dimensional heterogeneous simulation model based on the computational conditions of each region and each interface, generating an initial solution state according to the equivalent model corresponding to the three-dimensional heterogeneous simulation model. The initial solution state is then progressively loaded into the heterogeneous solution state corresponding to the three-dimensional heterogeneous simulation model. Under the heterogeneous solution state, the electrochemical sub-problems in the three-dimensional heterogeneous simulation model are solved in blocks. During the block-based solution process, the local solution conditions are adjusted according to the local interface response change state and the local variable stability state. Based on the adjusted local solution conditions, the steps of performing electrochemical simulation on the three-dimensional heterogeneous simulation model continue.

[0018] One possible implementation, the three-dimensional heterogeneous electrochemical simulation method for all-solid-state batteries provided in this application embodiment, further includes: determining the multiphysics driving information in the three-dimensional heterogeneous simulation model based on local simulation results; and performing multiphysics coupling simulation on the three-dimensional heterogeneous simulation model based on the multiphysics driving information to obtain local coupling simulation results.

[0019] One possible implementation, the three-dimensional heterogeneous electrochemical simulation method for all-solid-state batteries provided in this application embodiment, further includes: determining local performance limitation information of the all-solid-state battery based on local simulation results; and generating structural design feedback results for the all-solid-state battery based on the local performance limitation information.

[0020] Secondly, embodiments of this application provide a three-dimensional heterogeneous electrochemical simulation device for all-solid-state batteries, the device comprising: an acquisition module, a construction module, a determination module, and a simulation module.

[0021] The acquisition module is used to acquire the three-dimensional reconstruction data of the multiphase segmentation of the all-solid-state battery.

[0022] The module is used to construct a 3D heterogeneous simulation model of the all-solid-state battery based on 3D reconstruction data, and to define multiple simulation regions and interfaces of the all-solid-state battery within the 3D heterogeneous simulation model. The simulation interfaces include at least the interface between the active material and the solid electrolyte.

[0023] The determination module is used to determine the region calculation conditions corresponding to each simulation region, and the interface calculation conditions corresponding to each simulation interface.

[0024] The simulation module is used to perform electrochemical simulations on the three-dimensional heterogeneous simulation model based on the calculation conditions of each region and each interface, so as to obtain the local simulation results of the all-solid-state battery.

[0025] Thirdly, embodiments of this application provide a three-dimensional heterogeneous electrochemical simulation device for all-solid-state batteries. This device has the function of implementing the three-dimensional heterogeneous electrochemical simulation method for all-solid-state batteries as described in the first aspect or any possible implementation thereof. This function can be implemented by hardware or by hardware executing corresponding software. The hardware or software includes one or more modules corresponding to the above-described function.

[0026] Fourthly, embodiments of this application provide a computer-readable storage medium storing instructions that, when executed on a computer, enable the computer to perform the all-solid-state battery three-dimensional heterogeneous electrochemical simulation method described in the first aspect or any possible implementation thereof.

[0027] Fifthly, embodiments of this application provide a computer program product containing instructions that, when run on a computer, enable the computer to execute the all-solid-state battery three-dimensional heterogeneous electrochemical simulation method described in the first aspect or any possible implementation thereof.

[0028] The technical effects of any of the design methods in aspects two through five can be found in aspect one or in different possible implementations of aspect one, and will not be repeated here. Attached Figure Description

[0029] To more clearly illustrate the technical solutions in the specific embodiments of this application or the prior art, the drawings used in the description of the specific embodiments or the prior art will be briefly introduced below. Obviously, the drawings described below are some embodiments of this application. For those skilled in the art, other drawings can be obtained from these drawings without creative effort.

[0030] Figure 1A flowchart illustrating a three-dimensional heterogeneous electrochemical simulation method for all-solid-state batteries provided in this application embodiment; Figure 2 A schematic diagram of a three-dimensional heterogeneous electrochemical simulation device for all-solid-state batteries provided in this application embodiment; Figure 3 This is a system architecture diagram of a three-dimensional heterogeneous electrochemical simulation system for all-solid-state batteries provided in an embodiment of this application. Detailed Implementation

[0031] To make the objectives, technical solutions, and advantages of the embodiments of this application clearer, the technical solutions of the embodiments of this application will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some embodiments of this application, and not all embodiments. The components of the embodiments of this application described and shown in the accompanying drawings can generally be arranged and designed in various different configurations.

[0032] Therefore, the following detailed description of the embodiments of this application provided in the accompanying drawings is not intended to limit the scope of the claimed application, but merely to illustrate selected embodiments of the application. All other embodiments obtained by those skilled in the art based on the embodiments of this application without inventive effort are within the scope of protection of this application.

[0033] In related technologies, electrochemical simulations of all-solid-state batteries are typically modeled based on macroscopic geometry, homogenized porous electrode models, or a limited number of equivalent parameters. Even when some schemes can obtain microscopic parameters using microscopic characterization or image analysis, the multiphase structure information is often simplified into homogenized parameters such as phase proportion, equivalent conductivity, and equivalent diffusion coefficient before being used in calculations. It is difficult to directly process the three-dimensional reconstructed data after multiphase segmentation as the simulation object. For all-solid-state batteries, the differences in the distribution of structural phases such as active materials, solid electrolytes, conductive phases, pores, or cracks in three-dimensional space, as well as the solid-solid interface between the active material and the solid electrolyte, all affect local ion transport, electron transport, and interfacial reaction processes. If a homogenized approach is still used for simulation, it is difficult to distinguish the calculation conditions of different simulation regions and to set corresponding interface calculation conditions for different simulation interfaces, resulting in local transport bottlenecks, differences in interfacial reactions, and local electrochemical responses that are difficult to accurately characterize.

[0034] Based on this, this application proposes a three-dimensional heterogeneous electrochemical simulation method and apparatus for all-solid-state batteries. The method includes: acquiring three-dimensional reconstruction data of the all-solid-state battery after multiphase segmentation; constructing a three-dimensional heterogeneous simulation model of the all-solid-state battery based on the three-dimensional reconstruction data, and determining multiple simulation regions and multiple simulation interfaces of the all-solid-state battery within the three-dimensional heterogeneous simulation model. The simulation interfaces include at least the interface between the active material and the solid electrolyte; determining the region calculation conditions corresponding to each simulation region, and determining the interface calculation conditions corresponding to each simulation interface; and performing electrochemical simulation on the three-dimensional heterogeneous simulation model based on the region calculation conditions and the interface calculation conditions to obtain local simulation results of the all-solid-state battery.

[0035] The three-dimensional heterogeneous electrochemical simulation method for all-solid-state batteries provided in this application obtains three-dimensional reconstructed data after multiphase segmentation, enabling the simulation input to directly incorporate the three-dimensional distribution information of the real microstructure of the all-solid-state battery. A three-dimensional heterogeneous simulation model is constructed based on this reconstructed data, and multiple simulation regions and interfaces are defined within the model. This allows for the differentiation and expression of regional differences corresponding to different structures and the interface relationships between adjacent regions within the simulation model. Regional calculation conditions are determined for each simulation region, and interface calculation conditions are determined for each simulation interface. This allows the electrochemical simulation to no longer rely solely on overall homogeneous parameters but to consider transport behavior within regions and electrochemical behavior at interfaces separately. Finally, electrochemical simulation is performed on the three-dimensional heterogeneous simulation model based on the calculation conditions for each region and interface, yielding local simulation results for the all-solid-state battery. Therefore, this application improves the ability of the all-solid-state battery simulation model to represent the real three-dimensional microstructure, enabling local transport differences, the interface influence between active materials and the solid electrolyte, and local electrochemical responses to be reflected in the simulation results, thereby improving the accuracy of all-solid-state battery electrochemical performance prediction and local failure analysis.

[0036] The methods provided in the embodiments of this application will now be described in conjunction with the specific accompanying drawings.

[0037] On the one hand, embodiments of this application provide a three-dimensional heterogeneous electrochemical simulation method for all-solid-state batteries. For example... Figure 1 As shown, the method may include the following steps.

[0038] S101, acquire the three-dimensional reconstruction data of the multiphase segmentation of the all-solid-state battery.

[0039] Specifically, the 3D reconstruction data after multiphase segmentation can be data obtained by microscopic characterization, image segmentation, and 3D reconstruction of at least a portion of the electrode structure of an all-solid-state battery. This 3D reconstruction data is used to represent the distribution of different structural phases within the all-solid-state battery in three-dimensional space. Structural phases may include active material phases, solid electrolyte phases, conductive phases, binder phases, porous phases, crack phases, current collector regions, and other functional structural regions that constitute the all-solid-state battery.

[0040] 3D reconstruction data can take the form of 3D voxel arrays, 3D point clouds, surface meshes, volume meshes, or other data formats capable of representing 3D microstructures. When using 3D voxel arrays, each voxel can have a corresponding structural phase identifier, which indicates the structural phase to which the voxel belongs. When using mesh data, each mesh cell can have a corresponding structural phase identifier, spatial location, and spatial adjacency relationships with adjacent mesh cells.

[0041] For example, the 3D reconstruction data can correspond to an all-solid-state battery system consisting of a high-nickel ternary cathode, an LPSCl solid electrolyte, and a silicon-carbon anode. The cathode composite region can include a high-nickel ternary active material phase, an LPSCl solid electrolyte phase, a conductive additive / binder phase, and a porous or cracked phase; the solid electrolyte separator can include an LPSCl solid electrolyte phase; and the anode composite region can include a silicon-carbon active material phase, an LPSCl solid electrolyte phase, a conductive phase, and a porous or cracked phase. By using the 3D reconstruction data after multiphase segmentation, the 3D spatial distribution of different structural phases can be preserved, rather than simply simplifying the image results to a few homogenization parameters.

[0042] Furthermore, the 3D reconstructed data after multiphase segmentation can also correspond to microstructure statistical parameters. These microstructure statistical parameters may include phase proportion, particle size distribution, local connectivity, ion channel tortuosity, electron network connectivity, porosity distribution, crack distribution, interfacial contact rate, segmentation confidence, and reconstruction confidence. These microstructure statistical parameters can be obtained from the 3D reconstructed data, or they can be obtained by combining the 3D reconstructed data with experimental test results, image post-processing results, or model calibration results.

[0043] S102. Based on the 3D reconstruction data, construct a 3D heterogeneous simulation model of the all-solid-state battery, and determine multiple simulation regions and multiple simulation interfaces of the all-solid-state battery in the 3D heterogeneous simulation model.

[0044] The simulation interface includes at least the interface between the active material and the solid electrolyte.

[0045] Specifically, the 3D heterogeneous simulation model is a simulation model built based on 3D reconstructed data after multiphase segmentation. This model does not treat the entire solid-state battery as a homogeneous structure, but rather preserves the distribution differences of different structural phases in 3D space. Multiple simulation regions can be computational regions divided according to material phases or functional regions within the 3D heterogeneous simulation model. Multiple simulation interfaces can be contact boundaries or reaction boundaries formed between adjacent simulation regions.

[0046] One possible implementation involves constructing a three-dimensional heterogeneous simulation model of the all-solid-state battery based on three-dimensional reconstruction data. This includes: determining the distribution of the internal microstructures of the all-solid-state battery in three-dimensional space based on the three-dimensional reconstruction data; establishing a three-dimensional computational domain for electrochemical simulation based on the distribution; and constructing the three-dimensional heterogeneous simulation model of the all-solid-state battery based on the three-dimensional computational domain and the structural phase identifiers corresponding to different locations within the three-dimensional computational domain.

[0047] Specifically, the distribution of the internal microstructure of an all-solid-state battery in three-dimensional space can include the occupancy, spatial adjacency, connectivity, and boundary relationships of different structural phases. Based on this distribution, a three-dimensional computational domain for electrochemical simulation can be established. This three-dimensional computational domain can be a voxel finite volume computational domain, a Cartesian embedding computational domain, a conformal tetrahedral computational domain, a conformal polyhedral computational domain, an immersion boundary computational domain, or other computational domains capable of representing three-dimensional heterogeneous microstructures.

[0048] For example, when the 3D reconstruction data is a 3D voxel array, each voxel in the array can be treated as a computational unit, and its corresponding computational attributes can be assigned based on the structural phase identifier. When the 3D reconstruction data is further converted into a conformal mesh, conformal mesh elements can be generated based on the boundaries between different structural phases to more accurately describe the interface morphology and interface contact relationships. In this way, a 3D heterogeneous simulation model representing the real microstructure of an all-solid-state battery can be constructed.

[0049] One possible implementation involves determining multiple simulation regions and interfaces for the all-solid-state battery within a three-dimensional heterogeneous simulation model. This includes: dividing the three-dimensional heterogeneous simulation model into regions based on the structural phase identifiers corresponding to different locations within the model, thus obtaining multiple simulation regions; and determining multiple simulation interfaces between these regions based on the contact relationships between adjacent simulation regions.

[0050] Specifically, computational units with the same structural phase identifier and continuous spatial distribution can be divided into corresponding simulation regions. For example, continuous spatial locations corresponding to active materials can be divided into active material simulation regions, continuous spatial locations corresponding to solid electrolytes can be divided into solid electrolyte simulation regions, continuous spatial locations corresponding to conductivity can be divided into conductive phase simulation regions, and spatial locations corresponding to pores or cracks can be divided into pore or crack simulation regions. For the entire cell or representative unit level, simulation regions for solid electrolyte separators, negative electrode composites, and current collectors can also be divided.

[0051] After defining multiple simulation regions, multiple simulation interfaces can be determined based on the contact relationships between adjacent simulation regions. For example, when adjacent simulation regions are an active material simulation region and a solid electrolyte simulation region, the contact point between them can be defined as the interface between the active material and the solid electrolyte. When adjacent simulation regions are an active material simulation region and a conductive phase simulation region, the contact point between them can be defined as the interface between the active material and the conductive phase. When adjacent simulation regions are a solid electrolyte simulation region and a crack simulation region, the contact point between them can be defined as the interface between the solid electrolyte and the crack.

[0052] For example, in a high-nickel ternary cathode, LPSCl solid electrolyte, and silicon-carbon anode system, the simulation interfaces can include the interface between the high-nickel ternary active material and LPSCl, the interface between the silicon-carbon active material and LPSCl, the interface between the active material and the conductive additive / binder phase, the interface between LPSCl and pores or cracks, the interface between the silicon-carbon active material and the conductive phase, the interface between the electrode composite region and the solid electrolyte separator, and the boundary interface between the electrode region and the current collector. Among these, the interface between the active material and the solid electrolyte is a crucial location for solid-solid interface reactions, and its contact state can directly affect the local reaction intensity, local interface impedance, and local overpotential distribution.

[0053] S103, determine the region calculation conditions corresponding to each simulation region, and determine the interface calculation conditions corresponding to each simulation interface.

[0054] Among them, the region calculation conditions are used to characterize the material properties, transport properties, and local governing equation parameters within the corresponding simulation region. The interface calculation conditions are used to characterize the interface type, interface state, interface response characteristics, interface impedance characteristics, and boundary conditions at the corresponding simulation interface.

[0055] One possible implementation involves determining the region calculation conditions for each simulation region, including: for any simulation region, determining the local material calculation conditions based on the structural phase identifier corresponding to that simulation region; determining the local transport calculation conditions for that simulation region based on the local transport parameters corresponding to that simulation region; and determining the region calculation conditions for that simulation region based on the local material calculation conditions and the local transport calculation conditions.

[0056] The local material calculation conditions can correspond to the structural phase identifiers of the simulation region. For example, the active material simulation region can correspond to material calculation conditions such as solid-phase lithium diffusion coefficient, open-circuit potential function, maximum lithium concentration, and initial state of charge; the solid electrolyte simulation region can correspond to intrinsic ionic conductivity, ion migration-related parameters, and thermophysical parameters; the conductive phase and current collector simulation region can correspond to electronic conductivity and electronic transport boundary conditions; and the pore or crack simulation region can correspond to non-conductive conditions, weakly conductive conditions, or defect boundary conditions.

[0057] Local transport parameters can be used to represent the transport channel state within the simulation region. For example, local transport parameters can be related to connectivity, tortuosity, porosity and crack distribution, conductive network continuity, particle size, and reconstruction reliability within the region. By determining the local transport calculation conditions through local transport parameters, the region calculation conditions can reflect not only the intrinsic parameters of the material but also the influence of the real three-dimensional microstructure on ion and electron transport.

[0058] Specifically, for the solid electrolyte simulation region, the local effective ionic conductivity can be determined based on ion channel connectivity, ion channel tortuosity, and crack correction state. The local ionic conductivity can be expressed as:

[0059] in, This refers to intrinsic ionic conductivity. For connectivity factor, The tortuosity of the ions. This is the crack correction factor.

[0060] The coefficients mentioned above can be further dependent on temperature, stress, damage, and segmentation confidence. This formula maps the connectivity of the solid electrolyte continuous network, the tortuosity of ion channels, and the weakening effect of pores and cracks on ion channels to the local effective ionic conductivity.

[0061] For example, for the simulation region related to the conductive phase or current collector, the local electronic conductivity can be expressed as:

[0062] in, Intrinsic electron conductivity, For electronic network connectivity factors, This is the CBD correction factor.

[0063] For the active material simulation region, the local solid-phase diffusion coefficient can be determined based on particle size, local diffusion path, reconstruction confidence level, and intrinsic diffusion capability of the material. The local solid-phase diffusion coefficient can be used as a parameter for solving the solid-phase lithium diffusion control equation in the active material domain. For the porosity or crack simulation region, non-conductivity conditions, weak conductivity conditions, or defect correction conditions can be set based on the structural phase identifiers of the porosity or crack.

[0064] One possible implementation involves determining the interface calculation conditions for each simulation interface, including: for any simulation interface, determining the interface type based on the adjacent simulation regions connected to the interface; determining the interface function state of the simulation interface based on its interface state in the 3D heterogeneous simulation model; and determining the interface calculation conditions based on the interface type and function state of the simulation interface.

[0065] The interface type can be determined by the structural phase identifiers of the adjacent simulation regions on both sides of the simulation interface. For example, the interface connecting the active material simulation region and the solid electrolyte simulation region can be defined as the interface between the active material and the solid electrolyte; the interface connecting the active material simulation region and the conductive phase simulation region can be defined as the interface between the active material and the conductive phase; and the interface connecting the solid electrolyte simulation region and the pore or crack simulation region can be defined as the interface between the solid electrolyte and the defect region. Different interface types can correspond to different interface calculation conditions.

[0066] Interface state can be used to represent the geometric state, contact state, damage state, and reliability state of the simulated interface in a three-dimensional heterogeneous simulation model. Interface action state can be used to represent the degree of influence of the interface on the local interface response process. In this application, the interface action state can affect the interface calculation conditions of the simulated interface, so that the interface calculation conditions can reflect the real interface state, rather than calculating only according to an ideal fully contact interface.

[0067] Furthermore, based on the interface state of the simulation interface in the three-dimensional heterogeneous simulation model, the interface interaction state of the simulation interface is determined, including: when the simulation interface is an interface between an active material and a solid electrolyte, obtaining the interface contact state data of the simulation interface, which is used to represent contact effectiveness, mechanical interaction state, damage evolution state, and reconstruction reliability. Based on the interface contact state data, the contact factor of the simulation interface is determined. Based on the contact factor, the interface interaction state of the simulation interface is determined.

[0068] Specifically, interface contact state data can include contact rate, contact neck size, local normal pressure, local volumetric strain, damage variables, and image confidence level. Contact effectiveness can indicate whether an effective solid-solid contact is formed between the active material and the solid electrolyte, and the degree of effective contact; mechanical action state can indicate the influence of packing pressure, local stress, or local deformation on interface contact; damage evolution state can indicate interface cracks, debonding, or contact attenuation; reconstruction confidence level can indicate the level of confidence of image segmentation or 3D reconstruction results at the interface location.

[0069] In one example, a contact factor can be introduced for both the AM / SSE interface and the Si-C / SSE interface. It participates in the calculation of local reaction kinetics and interfacial impedance. Contact factor. Determined by contact rate, contact neck size, local normal pressure, local volumetric strain, damage variables, and image confidence, it can be expressed as:

[0070] Wherein, CR represents contact rate, NR represents contact neck size, Represents normalized contact pressure, Representative damage factors, For low confidence penalty items, , , , and For each weighted index, `clip` indicates that the calculation result is limited to between 0 and 1. The contact factor increases when the contact rate is high, the contact neck size is large, and the normalized contact pressure is favorable; the contact factor decreases when the damage factor or low confidence penalty term increases.

[0071] Furthermore, based on the contact factor, the interface interaction state of the simulation interface is determined, including: determining the local reactivity of the simulation interface based on the contact factor; and determining the interface interaction state of the simulation interface based on the local reactivity. The interface interaction state is used to determine the interface calculation conditions of the simulation interface.

[0072] Specifically, local reactivity can represent the effectiveness of the interface between the active material and the solid electrolyte in participating in electrochemical reactions. A larger contact factor indicates better effective contact at the interface, corresponding to higher local reactivity; a smaller contact factor indicates insufficient contact, debonding, cracks, or damage at the interface, corresponding to lower local reactivity.

[0073] For example, the local exchange current density can be defined by the contact factor:

[0074] in, For local exchange current density, For reference exchange current density, This is a local concentration correction function. Using this formula, the local exchange current density can be varied with the contact factor, thus reflecting the influence of the actual solid-solid contact state on local reaction kinetics.

[0075] Furthermore, the interface contact state can also affect the local interface resistance. The local interface resistance can be expressed as:

[0076] in, For reference interface resistance, For film resistance, This represents the interface sensitivity coefficient. When the contact factor decreases, the local interface resistance increases; conversely, when the contact factor increases, the local interface resistance decreases. Therefore, the interface interaction state can be used to determine the interface calculation conditions, enabling these conditions to reflect the explicit control of local reactions and polarization by the actual solid-solid contact state.

[0077] S104, based on the calculation conditions of each region and each interface, performs electrochemical simulation on the three-dimensional heterogeneous simulation model to obtain the local simulation results of the all-solid-state battery.

[0078] Specifically, after determining the regional calculation conditions for each simulation region and the interface calculation conditions for each simulation interface, electrochemical simulations can be performed in a three-dimensional heterogeneous simulation model. Since different simulation regions correspond to different structural phases, material properties, and local transport characteristics, and different simulation interfaces correspond to different interface types, interface states, and interface interaction states, different calculation processes can be performed on the simulation regions and simulation interfaces respectively during the electrochemical simulation process. This allows the simulation results to reflect the influence of the actual three-dimensional microstructure inside the all-solid-state battery on the local electrochemical response.

[0079] One possible implementation involves performing electrochemical simulations on a three-dimensional heterogeneous simulation model based on the computational conditions of each region and each interface to obtain local simulation results of the all-solid-state battery. This includes: simulating local transport processes in the corresponding simulation regions based on the computational conditions of each region; simulating local interface response processes in the corresponding simulation interfaces based on the computational conditions of each interface; and determining the local simulation results of the all-solid-state battery based on the coupling results of the local transport process simulation and the local interface response process simulation.

[0080] Specifically, local transport process simulation can be used to describe lithium-ion transport, electron transport, and / or lithium diffusion processes within the active material in various simulation regions. For simulation regions corresponding to active materials, the changes in lithium concentration, state of charge, and solid-phase transport states related to local reactions can be determined based on the region's calculation conditions. For simulation regions corresponding to solid electrolytes, the ion transport states and ion potential distributions in ion channels can be determined based on the region's calculation conditions. For simulation regions corresponding to conductive phases or current collectors, the electron transport states and electron potential distributions can be determined based on the region's calculation conditions. For simulation regions corresponding to pores or cracks, non-conductive, weakly conductive, or defect boundary treatments can be applied to these regions based on their corresponding calculation conditions to reflect the influence of pores or cracks on the local transport process.

[0081] Local interface response process simulation can be used to describe interfacial reactions, interfacial transport, interfacial impedance, or interfacial polarization processes between adjacent simulation regions. For the interface between an active material and a solid electrolyte, the local interface response state can be determined based on the interface calculation conditions, allowing the contact effectiveness, local reactivity, and interfacial impedance state at that interface to participate in the electrochemical simulation. For the interface between an active material and a conductive phase, the electron conduction or contact transport state can be determined based on the interface calculation conditions. For the interface between a solid electrolyte and pores or cracks, the transport blocking, weak transport, or defect boundary state can be determined based on the interface calculation conditions.

[0082] When performing simulations of local transport processes and local interface response processes, the transport results within the simulation region can be coupled with the response results at the simulation interface. For example, local reactions at the simulation interface can affect the lithium concentration distribution within the adjacent active material simulation region, as well as the ion flux and ion potential distribution within the adjacent solid electrolyte simulation region; conversely, the local transport state within the simulation region can influence the local overpotential, reaction intensity, and interface utilization state at the simulation interface. By coupling the transport processes within the region with the response processes at the interface, local simulation results that reflect the differences in local microstructure can be obtained.

[0083] For example, local simulation results may include terminal voltage variation results, local current density distribution, local overpotential distribution, local lithium concentration distribution, local state of charge distribution, local ion flux distribution, local electron current distribution, interface utilization state distribution, and local power limitation distribution. By analyzing the above local simulation results, local transport bottlenecks, local reaction concentration regions, local overpotential concentration regions, and regions with insufficient interface utilization within the all-solid-state battery can be identified.

[0084] Another possible approach involves performing electrochemical simulations on a 3D heterogeneous simulation model based on the computational conditions of each region and interface, yielding local simulation results for the all-solid-state battery. This includes: determining the local heterogeneous solution region and the global equivalent solution region within the 3D heterogeneous simulation model; performing heterogeneous electrochemical solutions on the local heterogeneous solution region based on the region and interface computational conditions corresponding to the local heterogeneous solution region; performing equivalent electrochemical solutions on the global equivalent solution region based on the equivalent computational conditions corresponding to the global equivalent solution region; and determining the local simulation results for the all-solid-state battery based on the boundary coupling relationship between the local heterogeneous solution region and the global equivalent solution region.

[0085] Specifically, the local heterogeneous solution region can be a region sensitive to microstructure changes, such as the positive electrode composite region, the negative electrode composite region, or a region with a dense distribution of the interface between the active material and the solid electrolyte. In the local heterogeneous solution region, the true phase distribution, true transport paths, and true interface relationships in the 3D heterogeneous simulation model can be preserved, and high-fidelity heterogeneous solutions can be performed based on the corresponding region and interface calculation conditions. The global equivalent solution region can be a region insensitive to local microstructure changes or a region with a large size, such as a relatively homogeneous region far from the interface in the solid electrolyte separator, the current collector region, or the external structural region of the cell. In the global equivalent solution region, equivalent calculation conditions can be used for equivalent electrochemical solutions to reduce the overall computational load.

[0086] The local heterogeneous solution domain and the global equivalent solution domain can transfer boundary computational quantities such as potential, flux, current density, concentration, or temperature through boundary coupling relationships. By combining local heterogeneous solution with global equivalent solution, high-fidelity description of key composite electrode regions can be maintained while also considering the efficiency of boundary condition calculation and simulation at the whole cell scale.

[0087] Furthermore, during the electrochemical simulation of the three-dimensional heterogeneous simulation model based on the computational conditions of each region and each interface, a stable solution process can also be performed.

[0088] One possible implementation involves generating an initial solution state based on the equivalent model corresponding to the 3D heterogeneous simulation model during electrochemical simulation of the model, using computational conditions for each region and interface. This initial solution state is then progressively loaded into the heterogeneous solution state corresponding to the 3D heterogeneous simulation model. Under the heterogeneous solution state, the electrochemical sub-problems in the 3D heterogeneous simulation model are solved in blocks. During this block-based solution process, local solution conditions are adjusted based on changes in local interface responses and the stability of local variables. Based on these adjusted local solution conditions, the electrochemical simulation of the 3D heterogeneous simulation model continues.

[0089] Specifically, an initial solution state can be generated based on the equivalent model corresponding to the three-dimensional heterogeneous simulation model; the initial solution state can be gradually loaded into the heterogeneous solution state corresponding to the three-dimensional heterogeneous simulation model; under the heterogeneous solution state, the electrochemical quantum problem in the three-dimensional heterogeneous simulation model can be solved in blocks; during the block solution process, the local solution conditions can be adjusted according to the local interface response change state and the local variable stability state; based on the adjusted local solution conditions, the steps of electrochemical simulation of the three-dimensional heterogeneous simulation model can continue.

[0090] Specifically, the equivalent model can be based on the average value of microscopic parameters, equivalent conductivity, equivalent diffusion coefficient, or homogenized geometry. The initial solution state can include the initial potential field, initial concentration field, initial current distribution, or initial temperature field. Solving the equivalent model first provides a relatively stable initial state for subsequent heterogeneous model solutions. In the process of gradually loading the initial solution state into the heterogeneous solution state, the transition can be gradual from the equivalent parameter state to the three-dimensional heterogeneous parameter state, or from the weakened interface difference state to the true interface difference state, thereby reducing nonlinear abrupt changes in the initial stage.

[0091] In heterogeneous solution mode, the solid-phase diffusing subproblem, ion transport subproblem, electron transport subproblem, and interface response subproblem can be solved in blocks, and boundary variables and source terms can be passed between subproblems. During the block solution process, the local interface response change state can be used to determine whether the local interface reaction intensity, interface impedance, or contact factor is changing rapidly; the local variable stability state can be used to determine whether there are non-physical abrupt changes or divergent trends in local concentration, potential, reaction current, or overpotential. When the local interface response changes rapidly, the time step of the corresponding local region can be reduced or a local substep can be performed; when the local variable stability state does not meet the requirements, the iterative damping condition, variable constraint condition, or local regularization condition can be adjusted; when the local concentration variable may have a non-physical negative value, positive protection processing can be performed; when the local reconstruction confidence level is low, uncertainty weighting processing can be applied to the corresponding local calculation conditions.

[0092] Furthermore, after obtaining the local simulation results, the multiphysics driving information in the three-dimensional heterogeneous simulation model can be determined based on the local simulation results; based on the multiphysics driving information, multiphysics coupling simulation is performed on the three-dimensional heterogeneous simulation model to obtain the local coupling simulation results.

[0093] Specifically, multiphysics-driven information can be derived from electrochemical simulation results and used to drive further calculations of thermal, mechanical, aging, or other physical fields. For example, local current distribution, local potential distribution, local overpotential distribution, local interface response state, and local concentration change state can be further used to determine local heating state, local deformation state, local interface damage state, or local aging state.

[0094] One possible implementation involves determining local heat source information based on the local current density distribution, local potential distribution, and local interface response state in the local simulation results; determining local deformation driving information based on the local lithium concentration distribution and local state of charge distribution in the local simulation results; and determining local aging driving information based on the local interface response state, local overpotential distribution, and interface interaction state. The aforementioned local heat source information, local deformation driving information, and local aging driving information can serve as multiphysics driving information.

[0095] Specifically, local heat source information can include ohmic heat source information, interfacial reaction heat source information, and reversible heat source information. Ohmic heat source information can be determined by the current and potential distribution in local ion transport and local electron transport processes; interfacial reaction heat source information can be determined by the local interfacial response process between the active material and the solid electrolyte; and reversible heat source information can be determined by the entropy-heat effect in local electrochemical reaction processes. Through local heat source information, the local temperature distribution and local temperature rise risk in different regions within the all-solid-state battery can be further analyzed.

[0096] Local deformation-driven information can be used to characterize the mechanical effects of lithium intercalation and deintercalation, thermal expansion, and external pressure on three-dimensional heterogeneous simulation models during electrochemical processes. For example, for silicon-carbon anode regions, the corresponding chemical strain-driven information can be determined based on the local lithium concentration distribution or local state of charge distribution; for high-nickel ternary cathode particles, local strain-driven information can also be determined based on changes in their lithium intercalation state. Considering external pressure boundaries, the local normal pressure changes at the simulation interface can also be determined based on pressure conditions.

[0097] Local aging-driven information can be used to characterize aging factors such as local interfacial impedance growth, interfacial contact decay, crack propagation, side reaction film growth, or local active area decay. For example, when local simulation results show that the interface between an active material and a solid electrolyte is in a state of high overpotential or high reaction concentration for a long period of time, this interface can be identified as a region with high aging-driven characteristics; when local simulation results show that the contact factor at a certain interface is low or the interfacial interaction state is weak, this interface can be identified as a region with high risk of contact decay.

[0098] Another possible approach is to perform thermal field simulation based on local heat source information to obtain the local temperature distribution; perform mechanical field simulation based on local deformation driving information to obtain the local stress distribution, local strain distribution, and interface contact change state; perform aging field simulation based on local aging driving information to obtain the local interface decay state and local damage evolution state; and obtain the local coupling simulation results based on the local temperature distribution, local stress distribution, local strain distribution, interface contact change state, local interface decay state, and local damage evolution state.

[0099] In the thermal field simulation, the local ohmic heat, local interfacial reaction heat, and local reversible heat obtained from electrochemical simulation can be input into the thermal field model as heat source terms to calculate the local temperature distribution in the three-dimensional heterogeneous simulation model. This local temperature distribution can be used to determine whether there is a risk of local temperature rise in the composite electrode region, the region with concentrated interfacial reaction, or the transport bottleneck region.

[0100] In mechanical field simulations, local deformation-driven information and external compaction boundary conditions can be input into the mechanical model to calculate the local stress distribution, local strain distribution, and interfacial contact changes in the three-dimensional heterogeneous simulation model. For example, lithium intercalation expansion in the silicon-carbon anode region may lead to local stress changes in the adjacent solid electrolyte region, further affecting the effective contact state between the active material and the solid electrolyte. Through mechanical field simulations, the effects of insufficient compaction, excessive compaction, particle expansion, interfacial debonding, and crack propagation on local electrochemical behavior can be analyzed.

[0101] In aging field simulation, aging states such as interfacial film growth, local active area decay, crack propagation, and contact decay can be determined based on local interface response states, local overpotential distribution, local temperature distribution, and local stress distribution. The local interface decay state and local damage evolution state obtained from aging field simulation can be used to analyze local impedance growth, power decay, and interface failure risk during cycling.

[0102] It should be noted that multiphysics coupling simulation can serve as an extended analysis process following electrochemical simulation. In this process, local simulation results are used to generate multiphysics driving information, which is then used to obtain local coupling simulation results. These results can include local temperature distribution, local stress distribution, local strain distribution, local interface contact changes, local interface degradation, and local damage evolution, which are used to further evaluate the local performance of all-solid-state batteries under the coupled effects of thermo-mechanical and aging factors.

[0103] Furthermore, after obtaining the local simulation results, the local performance limitations of the all-solid-state battery can be determined based on the local simulation results; and the structural design feedback results of the all-solid-state battery can be generated based on the local performance limitations.

[0104] Specifically, local simulation results can reflect the local electrochemical responses of different simulation regions and interfaces within the all-solid-state battery. Based on these local simulation results, local factors limiting the performance of the all-solid-state battery can be further identified, i.e., local performance limitation information. This local performance limitation information can be used to indicate problems such as local transport bottlenecks, local reaction concentration, local overpotential concentration, insufficient interface utilization, local power limitation, local temperature rise risk, local stress risk, or local interface failure risk.

[0105] One possible implementation is to determine local ion transport bottleneck information based on the local ion flux distribution and local ion potential distribution in the local simulation results; to determine local electron transport bottleneck information based on the local electron current distribution and local electron potential distribution in the local simulation results; to determine local reaction concentration information and local interface underutilization information based on the local interface response state and local overpotential distribution; and to determine local power limitation information based on the local power limitation distribution.

[0106] Specifically, when the ion flux, ion potential gradient, or effective ion transport capacity is low in a certain solid electrolyte simulation region, this region can be identified as a local ion transport bottleneck region. When the electron transport channels are discontinuous, the electron potential gradient is large, or the electron current distribution is uneven in a certain conductive phase simulation region or the region near the current collector, this region can be identified as a local electron transport bottleneck region. When the local overpotential is high, the interfacial reaction current is concentrated, or the interface utilization rate is low at the interface between a certain active material and the solid electrolyte, this interface can be identified as a local reaction concentration region or a region with insufficient interface utilization.

[0107] Furthermore, if multiphysics coupled simulations have already been performed, local performance limitations can be determined by combining the results of local coupled simulations. For example, local overheating risk areas can be identified based on local temperature distribution, local stress risk areas based on local stress and strain distributions, and local interface failure risk areas based on local interface contact changes, local interface decay, and local damage evolution. By combining local simulation results with local coupled simulation results, the sources of performance limitations within all-solid-state batteries can be identified more comprehensively.

[0108] Another possible approach is to generate solid electrolyte connectivity optimization feedback based on local ion transport bottleneck information; conduction network optimization feedback based on local electron transport bottleneck information; interface contact optimization feedback based on local reaction concentration information and local interface underutilization information; material ratio, particle size, electrode thickness, or compaction density optimization feedback based on local power limitation information; and thermal management, stacking window, or cycle condition optimization feedback based on local temperature rise risk, local stress risk, and local interface failure risk.

[0109] For example, when local performance constraints indicate ion transport bottlenecks in the simulated solid-state electrolyte region, structural design feedback can be generated to improve solid-state electrolyte connectivity, reduce ion channel tortuosity, or optimize solid-state electrolyte content. When local performance constraints indicate electron transport bottlenecks in the conductive phase network, structural design feedback can be generated to optimize conductive additive distribution, improve conductive network continuity, or adjust current collector contact methods. When local performance constraints indicate insufficient utilization of the interface between the active material and the solid-state electrolyte, structural design feedback can be generated to improve interfacial contact, adjust compaction density, or optimize particle size distribution. When local coupling simulation results show that interfacial contact attenuation occurs in the silicon-carbon anode region due to volume expansion, structural design feedback can be generated to optimize anode particle size, binder phase distribution, or packing window.

[0110] The solution of this application will be described below with reference to specific embodiments.

[0111] Example 1: Three-dimensional heterogeneous electrochemical simulation of a high-nickel ternary / LPSCl / silicon-carbon system.

[0112] Using a high-nickel ternary cathode, LPSCl solid electrolyte, and silicon-carbon anode system as the simulation object, a three-dimensional heterogeneous simulation model was constructed based on the three-dimensional reconstruction data after multiphase segmentation. Electrochemical simulation was then performed on the three-dimensional heterogeneous simulation model to obtain local simulation results that can reflect the influence of the real microstructure.

[0113] The input data consists of a structure that has undergone multiphase segmentation and 3D reconstruction. This input data may include the positive electrode composite region, the solid electrolyte separator, the negative electrode composite region, and the current collector region. Specifically, the positive electrode composite region includes at least a high-nickel ternary active material phase, an LPSCl phase, a conductive additive / binder phase, and a porous or cracked phase; the solid electrolyte separator includes the LPSCl phase; and the negative electrode composite region includes at least a silicon-carbon active phase, an LPSCl phase, a conductive phase, and a porous or cracked phase. The input file can be either a 3D voxel array or a surface mesh or volume mesh file further generated from 3D voxels. The input data may also include the material phase identifier, segmentation confidence score, reconstruction confidence score, local porosity information, crack information, and interface contact information for each voxel or mesh unit.

[0114] For microstructure-sensitive regions such as the positive electrode composite region and the negative electrode composite region, the true three-dimensional phase distribution after multiphase segmentation can be preserved. For relatively homogeneous regions such as the solid electrolyte separator and the current collector, homogenization or order reduction representation can be adopted as needed. During the modeling process, the three-dimensional computational domain can be divided into regions based on the structural phase identifier to obtain the simulation regions of active materials, solid electrolyte, conductive phase, pores or cracks, and current collectors. The simulation interface can be identified based on the contact relationship between adjacent simulation regions.

[0115] During interface identification, at least the interfaces between the high-nickel ternary active material and LPSCl, the silicon-carbon active phase and LPSCl, the active material and conductive additives / binder phase, the LPSCl and pores or cracks, the silicon-carbon active phase and conductive phase, the electrode composite region and the solid electrolyte separator, and the boundary interface between the electrode region and the current collector can be identified. Among these, the interfaces between the high-nickel ternary active material and LPSCl, and the interfaces between the silicon-carbon active phase and LPSCl, are both interfaces between the active material and the solid electrolyte, and are the key solid-solid reaction interfaces to be considered when determining the interface calculation conditions.

[0116] A mapping relationship between local transport and reaction parameters is established, mapping the microscopic parameters to local effective ionic conductivity, local electronic conductivity, local solid-phase diffusion coefficient, local exchange current density, local interface resistance, and local damage factor.

[0117] For the solid electrolyte simulation region, the local ionic conductivity can be expressed as:

[0118] in, This refers to intrinsic ionic conductivity. For connectivity factor, The tortuosity of the ions. This represents the crack correction factor. The coefficients mentioned above can be further dependent on temperature, stress, damage, and segmentation confidence. Through this mapping, the connectivity of the solid electrolyte continuous network, the tortuosity of ion channels, and the weakening effect of cracks on ion channels can be mapped to the local ionic conductivity.

[0119] For the simulation region related to the conductive phase or current collector, the local electronic conductivity can be expressed as:

[0120] in, Intrinsic electron conductivity, For electronic network connectivity factors, This is the CBD correction factor. This mapping relationship allows us to map the connectivity of the conductive network and the influence of conductive additives / binders on electron transport to the local electronic conductivity.

[0121] For the simulation region of active materials, the local solid-phase diffusion coefficient can be determined based on particle size, local diffusion path, reconstruction confidence level, and intrinsic diffusion capability of the material. For the simulation region of pores or cracks, non-conductive conditions, weakly conductive conditions, or defect correction conditions can be set based on the structural phase identifier of the pores or cracks.

[0122] Furthermore, contact-sensing interface dynamics were established for the AM / SSE and Si-C / SSE interfaces. Specifically, a contact factor was introduced. It participates in the calculation of local reaction kinetics and interfacial impedance. Contact factor. Determined by contact rate, contact neck size, local normal pressure, local volumetric strain, damage variables, and image confidence, it can be expressed as:

[0123] Where CR represents contact rate and NR represents contact neck size. Represents normalized contact pressure, Represents damage factors, For low confidence penalty items, , , , and For each weighted index, clip indicates that the calculation results are restricted to between 0 and 1. The contact factor increases when the contact rate is high, the contact neck size is large, and the normalized contact pressure is favorable; the contact factor decreases when the damage factor or low confidence penalty term increases.

[0124] Based on contact factor Local exchange current density can be defined:

[0125] in, For local exchange current density, For reference exchange current density, This is a local concentration correction function. This formula allows us to vary the local exchange current density with the contact factor, thus reflecting the influence of the actual solid-solid contact state on local reaction kinetics.

[0126] Furthermore, the local interface resistance can be expressed as:

[0127] in, For reference interface resistance, For film resistance, This represents the interface sensitivity coefficient. When the contact factor decreases, the local interface resistance increases; conversely, when the contact factor increases, the local interface resistance decreases. Therefore, the interface calculation conditions can reflect the explicit control of local response and polarization by the actual solid-solid contact state.

[0128] After determining the computational conditions for the region and interface, the three-dimensional heterogeneous electrochemical governing equations can be established. The lithium diffusion governing equation is solved in the active material domain, the ionic potential governing equation is solved in the solid electrolyte domain, and the electronic potential governing equation is solved in the conductive phase and current collector domains. Local reaction flux boundary conditions are then applied at the actual reaction interfaces.

[0129] Specifically, in the active material domain, the solid-phase lithium diffusion control equation can be solved:

[0130] in, This refers to the lithium concentration in the active material. denoted as the local solid-phase diffusion coefficient, and t as time.

[0131] In the solid electrolyte domain, the governing equations of ion potential can be solved:

[0132] in, For local ionic conductivity, This represents the ionic potential.

[0133] In the conductive phase and current collector domains, the electronic potential governing equations can be solved:

[0134] in, For local electronic conductivity, This is the electron potential.

[0135] On a real reaction interface, Butler-Volmer type interface reaction boundary conditions can be applied. The local interface reaction current density can be expressed as:

[0136] in, For local interface reaction current density, Local exchange current density, and η and R are the charge transfer coefficients of the anode and cathode, respectively, F is the Faraday constant, η is the local overpotential, R is the gas constant, and T is the temperature.

[0137] For the silicon-carbon domain of the negative electrode, chemical strain terms and contact evolution terms related to the lithium intercalation state can be further introduced to describe the local impedance changes caused by the volume expansion of silicon-carbon.

[0138] In this embodiment, a multi-resolution hybrid modeling strategy can also be established. For microstructure-sensitive composite electrode regions, a true 3D heterogeneous solution is adopted; for uniform regions far from the interface, current collectors, or large-sized external cell structures, homogenized regions or reduced-order subdomains are adopted, thus forming a hybrid computational framework composed of local heterogeneity and global order reduction. Through this hybrid computational framework, the overall computational cost can be reduced while maintaining high-fidelity local descriptions.

[0139] In the solution process, a homogeneous initial field is first obtained based on the average values ​​of microscopic parameters. Then, continuous parameters are introduced to progressively increase the structural complexity from the homogeneous state to the fully heterogeneous state. Time progression can be achieved using a block implicit solution, sequentially coupling electrochemical variables, temperature variables, and stress / damage variables in a two-way manner. For regions with intense interfacial reactions, local substepping can be implemented. When abrupt changes in local variables, non-physical negative concentrations, or sudden drops in the contact factor are detected, time step reduction, damping factor adjustment, and local regularization can be automatically triggered.

[0140] Through the above simulation process, the local current density distribution of the positive and negative electrodes, the lithium concentration distribution inside the positive and negative electrode particles, and the local interface reaction current density can be output. Distribution, local overpotential, terminal voltage, local ion flux bottleneck region, and power limitation region. Furthermore, the rationality of electrode formulation, particle size, packing pressure, and thickness design can be determined by statistically analyzing current concentration, interface utilization, and local overheating tendency.

[0141] Example 2: Extended Implementation of Electrochemical-Thermo-Mechanical-Aging Coupling Based on the local simulation results obtained in Example 1, further electrochemical-thermal-mechanical-aging coupled simulations are performed to obtain local coupled simulation results. This implementation method can be used not only for single charge-discharge voltage prediction, but also for hot spot identification, contact failure risk assessment, stacking window assessment, power mapping under different material ratios or particle size combinations, and analysis of the transfer of local failure mechanisms to overall core performance.

[0142] First, the ohmic heat, interfacial reaction heat, and reversible heat obtained from electrochemical simulation are used as heat source terms and input into the energy conservation equation:

[0143] in, Indicates density, T represents specific heat capacity, T represents temperature, and k represents thermal conductivity. This indicates the heat source term. This can include ohmic heat, interfacial reaction heat, and reversible heat. Through thermal field simulation, the local temperature field can be obtained, and regions of concentrated local temperature rise and hotspot risk areas can be identified. Furthermore, the thermal field can be used to correct the diffusion coefficient, conductivity, exchange current density, and interfacial impedance, thereby achieving bidirectional thermal coupling.

[0144] Chemical strains related to the degree of lithium intercalation were introduced into both high-nickel ternary particles and silicon-carbon particles, and an external compaction boundary was applied to the overall cell. Within this stress field, local normal contact stress and damage variables were calculated and fed back into the contact sensing factor g_c and the local ion / electron effective transport coefficient. This process allows for the simulation of conditions such as under-compaction, over-compaction, cyclic expansion, and interfacial debonding, and the analysis of the impact of different compaction conditions on the interfacial contact state and electrochemical performance.

[0145] A side reaction film growth model, a local active area decay model, a crack propagation penalty term, and a contact decay term are introduced at the interface. Preferably, the interface film thickness, local damage variables, and local interface impedance can be correlated. The correlation enables the model to predict local impedance growth and power decay during cycling. By extending the aging field, the impact of interfacial film growth, local active area decay, crack propagation, and contact decay on the long-term performance of all-solid-state batteries can be analyzed.

[0146] Regarding the multiphysics coupling sequence, the electrochemical sub-model can output local current, heat source, and chemical strain driving terms; the thermal model can output the temperature field; the mechanical model can output stress, strain, and damage; the aging model can output the active area and interfacial film growth; and finally, the contact update module refreshes the local reaction coefficient, local conductivity, and local diffusion coefficient. For weakly coupled scenarios, sequential bidirectional iteration can be used; for strongly coupled scenarios, fully coupled Newton iteration can be used.

[0147] In a specific example, the local current density and the local interface reaction current density can be obtained first using Example 1. The local coupling simulation is performed by first determining the distribution of local overpotentials, local lithium concentration / SOC field, and interface response state. Then, ohmic heat is determined based on local current density and local potential distribution; interfacial reaction heat is determined based on local interfacial reaction current density j_loc and interface response state; and reversible heat is determined based on electrochemical reaction state. These heat source terms are then input into the thermal field model to obtain the temperature field. Subsequently, chemical strain and thermal expansion strain in high-nickel ternary particles and silicon-carbon particles are determined based on the temperature field and local lithium concentration / SOC field, and local stress, strain, and damage variables are calculated in conjunction with the external pressure boundary. Then, based on local overpotentials, temperature field, damage variables, and interfacial contact changes, local active area decay, interfacial film growth, and contact decay trends are calculated. Finally, the local temperature field, local stress field, interfacial damage field, local impedance growth region, and power decay risk region are output as the results of the local coupling simulation.

[0148] This embodiment allows for further analysis of the impact of thermal, mechanical, and aging factors on the local state of all-solid-state batteries based on electrochemical simulations. This implementation can be used to identify hotspot regions, assess external compaction windows, determine contact failure risks, predict local impedance growth during cycling, and provide optimization basis for design variables such as particle size, material ratio, compaction density, compaction conditions, and electrode thickness.

[0149] The above mainly describes the solution provided in the embodiments of this application from the perspective of the working principle of the device. It is understood that, in order to achieve the above functions, the all-solid-state battery three-dimensional heterogeneous electrochemical simulation device includes corresponding hardware structures and / or software modules for executing each function. Those skilled in the art should readily recognize that, in conjunction with the algorithm steps of the examples described in the embodiments disclosed herein, this application can be implemented in hardware or a combination of hardware and computer software. Whether a function is executed in hardware or by computer software driving hardware depends on the specific application and design constraints of the technical solution. Those skilled in the art can use different methods to implement the described functions for each specific application, but such implementation should not be considered beyond the scope of this application.

[0150] This application embodiment can divide the three-dimensional heterogeneous electrochemical simulation equipment for all-solid-state batteries into functional modules according to the above method example. For example, each function can be divided into a separate functional module, or two or more functions can be integrated into one processing module. The integrated module can be implemented in hardware or as a software functional module.

[0151] It should be noted that the module division in this embodiment is illustrative and represents only one logical functional division; in actual implementation, other division methods may be used. When dividing functional modules according to their respective functions, Figure 2A schematic diagram of a possible composition of the three-dimensional heterogeneous electrochemical simulation device for all-solid-state batteries involved in the above and embodiment examples is shown. Figure 2 As shown, the three-dimensional heterogeneous electrochemical simulation device 200 for all-solid-state batteries may include: an acquisition module 201, a construction module 202, a determination module 203, and a simulation module 204.

[0152] The acquisition module 201 is used to support the execution of the three-dimensional heterogeneous electrochemical simulation device 200 for all-solid-state batteries. Figure 1 S101 in the schematic three-dimensional heterogeneous electrochemical simulation method of all-solid-state batteries.

[0153] Module 202 is used to support the execution of the three-dimensional heterogeneous electrochemical simulation device 200 for all-solid-state batteries. Figure 1 S102 in the schematic three-dimensional heterogeneous electrochemical simulation method of all-solid-state batteries.

[0154] Module 203 is defined to support the execution of the three-dimensional heterogeneous electrochemical simulation device 200 for all-solid-state batteries. Figure 1 S103 in the schematic three-dimensional heterogeneous electrochemical simulation method of all-solid-state batteries.

[0155] Simulation module 204 is used to support the execution of the three-dimensional heterogeneous electrochemical simulation device 200 for all-solid-state batteries. Figure 1 S104 in the schematic three-dimensional heterogeneous electrochemical simulation method of all-solid-state batteries.

[0156] One possible implementation involves a module used to construct a 3D heterogeneous simulation model of an all-solid-state battery based on 3D reconstruction data. Specifically, this module is used to: determine the distribution of the internal microstructures of the all-solid-state battery in 3D space based on the 3D reconstruction data; establish a 3D computational domain for electrochemical simulation based on the distribution; and construct the 3D heterogeneous simulation model of the all-solid-state battery based on the 3D computational domain and the structural phase identifiers corresponding to different locations within the 3D computational domain.

[0157] One possible implementation involves a module that, when determining multiple simulation regions and interfaces of an all-solid-state battery in a 3D heterogeneous simulation model, specifically: dividing the 3D heterogeneous simulation model into regions based on the structural phase identifiers corresponding to different locations in the model, thus obtaining multiple simulation regions; and determining multiple simulation interfaces between the multiple simulation regions based on the contact relationships between adjacent simulation regions.

[0158] One possible implementation involves a module that, when determining the region calculation conditions for each simulation region, specifically performs the following: For any simulation region, based on the structural phase identifier corresponding to that simulation region, determines the local material calculation conditions for that simulation region. Based on the local transport parameters corresponding to that simulation region, determines the local transport calculation conditions for that simulation region. Based on the local material calculation conditions and the local transport calculation conditions for that simulation region, determines the region calculation conditions for that simulation region.

[0159] One possible implementation involves a module that, when determining the interface calculation conditions for each simulation interface, specifically performs the following steps: For any given simulation interface, determines its interface type based on the adjacent simulation regions it connects to; determines its interface function state based on its interface state in the 3D heterogeneous simulation model; and determines its interface calculation conditions based on its interface type and function state.

[0160] One possible implementation involves a module that, when determining the interface interaction state of the simulation interface based on its interface state in a 3D heterogeneous simulation model, specifically performs the following: When the simulation interface is an interface between an active material and a solid electrolyte, acquires interface contact state data for the simulation interface. This interface contact state data represents contact effectiveness, mechanical interaction state, damage evolution state, and reconstruction reliability. Based on the interface contact state data, determines the contact factor of the simulation interface. Based on the contact factor, determines the interface interaction state of the simulation interface.

[0161] One possible implementation involves a module that, when determining the interface interaction state of the simulation interface based on the contact factor, specifically: determining the local reactivity of the simulation interface based on the contact factor; and determining the interface interaction state of the simulation interface based on the local reactivity. The interface interaction state is used to determine the interface calculation conditions of the simulation interface.

[0162] One possible implementation involves a simulation module that, when performing electrochemical simulations of a three-dimensional heterogeneous simulation model based on computational conditions for each region and each interface to obtain local simulation results for an all-solid-state battery, specifically performs the following: Simulates local transport processes within the corresponding simulation regions based on computational conditions for each region; simulates local interface response processes within the corresponding simulation interfaces based on computational conditions for each interface; and determines the local simulation results for the all-solid-state battery based on the coupling results of the local transport process simulation and the local interface response process simulation.

[0163] One possible implementation involves a simulation module that, when performing electrochemical simulations on a 3D heterogeneous simulation model based on computational conditions for each region and interface to obtain local simulation results for an all-solid-state battery, specifically: determining the local heterogeneous solution region and the global equivalent solution region within the 3D heterogeneous simulation model; performing heterogeneous electrochemical solutions on the local heterogeneous solution region based on the region and interface computational conditions corresponding to the local heterogeneous solution region; performing equivalent electrochemical solutions on the global equivalent solution region based on the equivalent computational conditions corresponding to the global equivalent solution region; and determining the local simulation results for the all-solid-state battery based on the boundary coupling relationship between the local heterogeneous solution region and the global equivalent solution region.

[0164] In one possible implementation, the all-solid-state battery three-dimensional heterogeneous electrochemical simulation device provided in this application embodiment is further used for: generating an initial solution state based on the equivalent model corresponding to the three-dimensional heterogeneous simulation model during the electrochemical simulation of the three-dimensional heterogeneous simulation model based on the calculation conditions of each region and each interface; progressively loading the initial solution state to the heterogeneous solution state corresponding to the three-dimensional heterogeneous simulation model; solving the electrochemical sub-problems in the three-dimensional heterogeneous simulation model in blocks under the heterogeneous solution state; adjusting the local solution conditions based on the local interface response change state and the local variable stability state during the block solution process; and continuing the electrochemical simulation of the three-dimensional heterogeneous simulation model based on the adjusted local solution conditions.

[0165] In one possible implementation, the all-solid-state battery three-dimensional heterogeneous electrochemical simulation device provided in this application embodiment is further used to: determine the multiphysics driving information in the three-dimensional heterogeneous simulation model based on the local simulation results; and perform multiphysics coupling simulation on the three-dimensional heterogeneous simulation model based on the multiphysics driving information to obtain the local coupling simulation results.

[0166] In one possible implementation, the three-dimensional heterogeneous electrochemical simulation device for all-solid-state batteries provided in this application embodiment is further used to: determine local performance limitation information of the all-solid-state battery based on local simulation results; and generate structural design feedback results for the all-solid-state battery based on the local performance limitation information.

[0167] It should be noted that all relevant content of each step involved in the above method embodiments can be referenced from the functional description of the corresponding functional module, and will not be repeated here.

[0168] The all-solid-state battery three-dimensional heterogeneous electrochemical simulation device 200 provided in this application embodiment is used to perform the above-mentioned... Figure 1 The three-dimensional heterogeneous electrochemical simulation method for all-solid-state batteries shown can therefore achieve the same effect as the three-dimensional heterogeneous electrochemical simulation method for all-solid-state batteries described above.

[0169] This application also provides a three-dimensional heterogeneous electrochemical simulation device for all-solid-state batteries, which can execute the three-dimensional heterogeneous electrochemical simulation method and related steps of all-solid-state batteries in the above method embodiments.

[0170] This application also provides a computer-readable storage medium storing instructions that, when executed, perform the three-dimensional heterogeneous electrochemical simulation method and related steps for all-solid-state batteries in the above method embodiments.

[0171] This application also provides a computer program product that, when run on a computer, causes the computer to execute the three-dimensional heterogeneous electrochemical simulation method and related steps of all-solid-state batteries described in the above method embodiments.

[0172] In some embodiments, the methods shown in this application can be implemented as computer program instructions encoded in a machine-readable format on a computer-readable storage medium or on other non-transitory media or articles of art.

[0173] This application also provides a three-dimensional heterogeneous electrochemical simulation system 300 for all-solid-state batteries, such as... Figure 3 As shown, the all-solid-state battery three-dimensional heterogeneous electrochemical simulation system 300 includes at least one processor 301 and at least one interface circuit 302.

[0174] As an example, when the all-solid-state battery three-dimensional heterogeneous electrochemical simulation system 300 includes a processor and an interface circuit, then the processor can be... Figure 3 The processor 301 shown in the solid box (or the processor 301 shown in the dashed box) can be an interface circuit. Figure 3 The interface circuit 302 is shown in the solid box (or the dashed box). When the all-solid-state battery three-dimensional heterogeneous electrochemical simulation system 300 includes two processors and two interface circuits, then the two processors include... Figure 3 The processor 301 shown in the solid box and the processor 301 shown in the dashed box, these two interface circuits include Figure 3 Interface circuit 302 shown in solid boxes and interface circuit 302 shown in dashed boxes. No limitations are imposed on this.

[0175] Processor 301 and interface circuit 302 can be interconnected via a line. For example, interface circuit 302 can be used to receive signals. Alternatively, interface circuit 302 can be used to send signals to other devices (e.g., processor 301). For instance, interface circuit 302 can read computer instructions stored in memory and send those instructions to processor 301. Processor 301 executes the instructions and, in conjunction with input / output devices, implements the various steps in the above embodiments, such as implementing... Figure 1 The steps performed in the illustrated method embodiments are shown. Of course, this all-solid-state battery three-dimensional heterogeneous electrochemical simulation system may also include other discrete devices, and this application embodiment does not specifically limit this.

[0176] Through the above description of the embodiments, those skilled in the art can clearly understand that, for the sake of convenience and brevity, only the division of the above functional modules is used as an example. In actual applications, the above functions can be assigned to different functional modules as needed, that is, the internal structure of the device can be divided into different functional modules to complete all or part of the functions described above.

[0177] In the several embodiments provided in this application, it should be understood that the disclosed apparatus and methods can be implemented in other ways. For example, the apparatus embodiments described above are merely illustrative; for instance, the division of modules or units is only a logical functional division, and in actual implementation, there may be other division methods. For example, multiple units or components may be combined or integrated into another device, or some features may be ignored or not executed. Furthermore, the mutual coupling or direct coupling or communication connection shown or discussed may be through some interfaces; the indirect coupling or communication connection between devices or units may be electrical, mechanical, or other forms.

[0178] The units described as separate components may or may not be physically separate. A component shown as a unit can be one or more physical units; that is, it can be located in one place or distributed in multiple different locations. Some or all of the units can be selected to achieve the purpose of this embodiment according to actual needs.

[0179] Furthermore, the functional units in the various embodiments of this application can be integrated into one processing unit, or each unit can exist physically separately, or two or more units can be integrated into one unit. The integrated unit can be implemented in hardware or as a software functional unit.

[0180] If the integrated unit is implemented as a software functional unit and sold or used as an independent product, it can be stored in a readable storage medium. Based on this understanding, the technical solution of the embodiments of this application, or the part that contributes to it, or all or part of the technical solution, can be embodied in the form of a software product. This software product is stored in a storage medium and includes several instructions to cause a device (which may be a microcontroller, chip, etc.) or processor to execute all or part of the steps of the methods described in the various embodiments of this application. The aforementioned storage medium includes various media capable of storing program code, such as USB flash drives, portable hard drives, read-only memory (ROM), random access memory (RAM), magnetic disks, or optical disks.

[0181] The above description is merely a specific embodiment of this application, but the scope of protection of this application is not limited thereto. Any variations or substitutions within the technical scope disclosed in this application should be included within the scope of protection of this application. Therefore, the scope of protection of this application should be determined by the scope of the claims.

Claims

1. A three-dimensional heterogeneous electrochemical simulation method for all-solid-state batteries, characterized in that, The method includes: Obtain three-dimensional reconstruction data of all-solid-state batteries after multiphase segmentation; Based on the three-dimensional reconstruction data, a three-dimensional heterogeneous simulation model of the all-solid-state battery is constructed, and multiple simulation regions and multiple simulation interfaces of the all-solid-state battery are determined in the three-dimensional heterogeneous simulation model; wherein, the simulation interface includes at least the interface between the active material and the solid electrolyte; Determine the region calculation conditions corresponding to each of the simulation regions, and determine the interface calculation conditions corresponding to each of the simulation interfaces. Electrochemical simulations were performed on the three-dimensional heterogeneous simulation model based on the calculation conditions of each region and each interface to obtain the local simulation results of the all-solid-state battery.

2. The method according to claim 1, characterized in that, The step of constructing a three-dimensional heterogeneous simulation model of the all-solid-state battery based on the three-dimensional reconstruction data includes: Based on the three-dimensional reconstruction data, the distribution state of the internal microstructure of the all-solid-state battery in three-dimensional space is determined; A three-dimensional computational domain for electrochemical simulation is established based on the aforementioned distribution state; A three-dimensional heterogeneous simulation model of the all-solid-state battery is constructed based on the three-dimensional computational domain and the structural phase identifiers corresponding to different positions in the three-dimensional computational domain.

3. The method according to claim 1, characterized in that, The process of determining multiple simulation regions and multiple simulation interfaces for the all-solid-state battery in the three-dimensional heterogeneous simulation model includes: Based on the structural phase identifiers corresponding to different positions in the three-dimensional heterogeneous simulation model, the three-dimensional heterogeneous simulation model is divided into regions to obtain multiple simulation regions. Based on the contact relationship between adjacent simulation regions, multiple simulation interfaces are determined between the multiple simulation regions.

4. The method according to claim 1, characterized in that, The determination of the region calculation conditions corresponding to each of the simulation regions includes: For any simulation region, the local material calculation conditions for that simulation region are determined based on the structural phase identifier corresponding to that simulation region. Based on the local transmission parameters corresponding to the simulation region, determine the local transmission calculation conditions for the simulation region; Based on the local material calculation conditions and local transport calculation conditions of the simulation region, the regional calculation conditions of the simulation region are determined.

5. The method according to claim 1, characterized in that, The determination of the interface calculation conditions corresponding to each simulation interface includes: For any simulation interface, determine the interface type of the simulation interface based on the adjacent simulation regions connected to the simulation interface. Based on the interface state of the simulation interface in the three-dimensional heterogeneous simulation model, determine the interface function state of the simulation interface. Based on the interface type and interface function state of the simulation interface, the interface calculation conditions of the simulation interface are determined.

6. The method according to claim 5, characterized in that, The step of determining the interface function state of the simulation interface based on its interface state in the three-dimensional heterogeneous simulation model includes: When the simulation interface is the interface between the active material and the solid electrolyte, the interface contact state data of the simulation interface is obtained. The interface contact state data is used to represent the contact effectiveness, mechanical action state, damage evolution state and reconstruction reliability. Based on the interface contact state data, determine the contact factor of the simulated interface; Based on the contact factor, the interface function state of the simulation interface is determined.

7. The method according to claim 6, characterized in that, Determining the interface interaction state of the simulation interface based on the contact factor includes: Based on the contact factor, the local reactivity of the simulation interface is determined; Based on the local reactive activity, the interface action state of the simulation interface is determined; wherein, the interface action state is used to determine the interface calculation conditions of the simulation interface.

8. The method according to claim 1, characterized in that, The electrochemical simulation of the three-dimensional heterogeneous simulation model based on the calculation conditions of each region and each interface is used to obtain the local simulation results of the all-solid-state battery, including: Based on the calculation conditions of each region, a local transmission process simulation is performed in the corresponding simulation region. Based on the various interface calculation conditions, a local interface response process simulation is performed in the corresponding simulation interface. Based on the coupling results of the local transport process simulation and the local interface response process simulation, the local simulation results of the all-solid-state battery are determined.

9. The method according to claim 1, characterized in that, The electrochemical simulation of the three-dimensional heterogeneous simulation model based on the calculation conditions of each region and each interface is used to obtain the local simulation results of the all-solid-state battery, including: In the three-dimensional heterogeneous simulation model, the local heterogeneous solution region and the global equivalent solution region are determined; Based on the region calculation conditions and interface calculation conditions corresponding to the local heterogeneous solution region, heterogeneous electrochemical solution is performed on the local heterogeneous solution region. Based on the equivalent calculation conditions corresponding to the global equivalent solution domain, an equivalent electrochemical solution is performed on the global equivalent solution domain; Based on the boundary coupling relationship between the local heterogeneous solution region and the global equivalent solution region, the local simulation results of the all-solid-state battery are determined.

10. The method according to claim 1, characterized in that, The method further includes: During the electrochemical simulation of the three-dimensional heterogeneous simulation model based on the calculation conditions of each region and each interface, an initial solution state is generated according to the equivalent model corresponding to the three-dimensional heterogeneous simulation model. The initial solution state is gradually loaded into the heterogeneous solution state corresponding to the three-dimensional heterogeneous simulation model; Under the heterogeneous solution state, the electrochemical quantum problem in the three-dimensional heterogeneous simulation model is solved in blocks; During the block-based solution process, the local solution conditions are adjusted based on the local interface response change state and the local variable stability state. Based on the adjusted local solution conditions, the electrochemical simulation of the three-dimensional heterogeneous simulation model is continued.

11. The method according to claim 1, characterized in that, The method further includes: Based on the local simulation results, the multiphysics driving information in the three-dimensional heterogeneous simulation model is determined; Based on the multiphysics driving information, multiphysics coupling simulation is performed on the three-dimensional heterogeneous simulation model to obtain local coupling simulation results.

12. The method according to claim 1, characterized in that, The method further includes: Based on the local simulation results, the local performance limitations of the all-solid-state battery are determined. Based on the local performance limitation information, the structural design feedback results of the all-solid-state battery are generated.

13. A three-dimensional heterogeneous electrochemical simulation device for all-solid-state batteries, characterized in that, The device includes: The acquisition module is used to acquire the three-dimensional reconstruction data of the multiphase segmentation of the all-solid-state battery; A construction module is used to construct a three-dimensional heterogeneous simulation model of the all-solid-state battery based on the three-dimensional reconstruction data, and to determine multiple simulation regions and multiple simulation interfaces of the all-solid-state battery in the three-dimensional heterogeneous simulation model; wherein, the simulation interface includes at least the interface between the active material and the solid electrolyte; The determination module is used to determine the region calculation conditions corresponding to each of the simulation regions and the interface calculation conditions corresponding to each of the simulation interfaces. The simulation module is used to perform electrochemical simulation on the three-dimensional heterogeneous simulation model based on the calculation conditions of each region and each interface, so as to obtain the local simulation results of the all-solid-state battery.

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