Method and device for forming three-dimensional electrode structure, and method and device for calculating morphological parameter of three-dimensional electrode structure formed thereby

Abstract

The present invention relates to a method and a device for forming a three-dimensional electrode structure and a method and a device for calculating a morphological parameter of a three-dimensional electrode structure formed thereby. The method for forming a three-dimensional electrode structure according to an embodiment of the present invention may include: a coating process step in which a coating process simulator determines the domain and voxel sizes on the basis of a design parameter entered for the three-dimensional electrode structure, and forms an active material, a conductive additive and binder (CBD), and a current collector within the domain using the design parameter; and a calendering process step in which a calendering process simulator simulates a rolling process for the domain using an input machine parameter for the three-dimensional electrode structure, and corrects the structural deformation error of the rolled domain.

Description

Method and device for forming a three-dimensional electrode structure, and method and device for calculating shape parameters of a three-dimensional electrode structure formed thereby

[0001] Cross-citation with related application(s)

[0002] This application claims the benefit of priority from Korean Patent Application No. 10-2023-0163658, filed November 22, 2023, the entire contents of which are incorporated herein by reference.

[0003] The present invention relates to a method and device for forming a three-dimensional electrode structure, and a method and device for calculating shape parameters of a three-dimensional electrode structure formed thereby.

[0004] Digital twin technology creates a virtual replica of a real-world object within a computer, simulating potential real-world situations and predicting outcomes. This digital twin technology can be utilized in the research and development of secondary batteries.

[0005] In other words, by modeling the 3D electrode structure of a secondary battery in a virtual space within a computer using digital twin technology and verifying the characteristics of the formed 3D electrode structure, the costs and time required for actual secondary battery manufacturing can be reduced. Accordingly, Republic of Korea Patent Application Publication No. 10-2021-0063821 discloses a "Method for Modeling a 3D Electrode Structure Using Digital Twin Technology."

[0006] Meanwhile, the shape of the electrode structure can be changed depending on the design and production process conditions of the battery cell and electrode, but the above method has a problem in that it is not realistic because it cannot form a structure that reflects the cell electrode deformation according to the design and production process of the battery cell and electrode.

[0007] The purpose of the present invention is to provide a device and method capable of forming a three-dimensional electrode structure considering the design and production process conditions of a battery cell and cell electrode, and calculating shape parameters of the formed three-dimensional electrode structure.

[0008] A method for forming a three-dimensional electrode structure according to one embodiment of the present invention may include a coating process step in which a coating process simulator determines the sizes of domains and voxels based on design parameters input for the three-dimensional electrode structure and forms an active material, a conductive agent and a binder (CBD), and a current collector within the domain using the design parameters, and a calender process step in which a calender process simulator simulates a rolling process for the domain using mechanical parameters input for the three-dimensional electrode structure and corrects a structural deformation error of the rolled domain.

[0009] The above coating process step may further include a step of repeatedly forming the active material until the formation error of the active material formed within the domain falls within a preset error range.

[0010] The step of repeatedly forming the above active material may further include a step of determining whether the volume factor of the active material is within a preset error range and a step of changing conditions related to the formation of the active material if the volume factor of the active material is outside the preset error range.

[0011] The above coating process step may further include a step of forming the CBD within a pore formed in the domain, a step of gradually growing the CBD so that the CBD formed within the pore does not invade an active material region adjacent to the pore, and a step of removing the volume of the grown CBD and changing the growth direction of the CBD to regrow the CBD when the formation error of the grown CBD does not fall within a preset error range.

[0012] The step of forming the CBD may further include a step of determining whether the CBD is formed within a pore formed in the domain, and if the CBD is formed outside the pore, a step of removing the CBD formed outside the pore and changing conditions related to the formation of the CBD to re-form the CBD.

[0013] The step of growing the CBD stepwise may further include a step of determining whether the grown CBD was formed within a void formed in the domain, and, if the grown volume of the CBD was formed outside the void, a step of removing the volume of the CBD grown outside the void and changing the growth direction of the CBD to regrow the CBD.

[0014] The above calendar process step may further include a step of determining whether a deformation error calculated using the difference between the volume before and after rolling of the active material or the CBD is within a preset error range, and a step of changing an allocation group of voxels located on the surface of the active material or the CBD until the deformation error falls within the preset error range.

[0015] The above calendar process step may further include a step of determining whether springback simulation is necessary based on the characteristics of the three-dimensional electrode structure, and a step of simulating the springback using the stress value calculated from the rolling process simulation if the springback simulation is necessary.

[0016] The above calendar process step may further include a step of determining whether lamination process simulation is necessary based on the characteristics of the three-dimensional electrode structure, and, if lamination process simulation is necessary, a step of additionally inputting machine parameters necessary for the lamination process and calculating roll pressure to simulate the lamination process.

[0017] If the three-dimensional electrode structure formed through the coating process step and the calendar process step is a negative electrode structure, the method may further include an activation process step, and the activation process step may include a step of forming a half-cell structure of the three-dimensional electrode structure using electrochemical parameters input for the three-dimensional electrode structure by an activation process simulator, a step of calculating a lithium ion concentration value inside an active material according to a lithium state of charge (SOL) of the three-dimensional electrode structure by simulating a battery charging process for the half-cell structure, and a step of forming the three-dimensional electrode structure according to the SOL by simulating active material expansion using a change in the lithium ion concentration value inside the active material.

[0018] According to one embodiment of the present invention, a method for calculating shape parameters of a three-dimensional electrode structure formed by the method for forming a three-dimensional electrode structure described above may further include a shape parameter calculation step in which the processor calculates shape parameters for the three-dimensional electrode structure using material property parameters input for the three-dimensional electrode structure.

[0019] A device for forming a three-dimensional electrode structure according to one embodiment of the present invention may include a processor for receiving design parameters and mechanical parameters and forming a three-dimensional electrode structure based on the design parameters and mechanical parameters, a coating process simulator for determining the sizes of domains and voxels based on the design parameters and forming an active material, a conductive agent and binder (CBD), and a current collector within the domain using the design parameters to simulate a coating process, and a calender process simulator for simulating a rolling process for the domain using the mechanical parameters and correcting a structural deformation error of the rolled domain to simulate a calender process.

[0020] The above coating process simulator can repeatedly form the active material until the formation error of the active material formed within the domain falls within a preset error range.

[0021] The above coating process simulator determines whether the volume factor of the active material is within a preset error range, and if the volume factor of the active material is outside the preset error range, the conditions related to the formation of the active material can be changed.

[0022] The above coating process simulator forms the CBD within the pore formed in the domain, and gradually grows the CBD so that the CBD formed within the pore does not invade the active material region adjacent to the pore, and when the formation error of the grown CBD does not fall within a preset error range, the volume of the grown CBD can be removed, and the growth direction of the CBD can be changed to regrow the CBD.

[0023] The coating process simulator can determine whether the CBD is formed within a pore formed in the domain, and if the CBD is formed outside the pore, remove the CBD formed outside the pore, and change conditions related to the formation of the CBD to re-form the CBD.

[0024] The coating process simulator determines whether the grown CBD is formed within a pore formed in the domain, and if the grown volume of the CBD is formed outside the pore, the volume of the CBD grown outside the pore is removed, and the growth direction of the CBD is changed to regrow the CBD.

[0025] The above calendar process simulator determines whether the deformation error calculated using the difference between the volume before and after rolling of the active material or the CBD is within a preset error range, and can change the allocation group of voxels located on the surface of the active material or the CBD until the deformation error falls within the preset error range.

[0026] The above calendar process simulator determines whether springback simulation is necessary based on the characteristics of the three-dimensional electrode structure, and if the springback simulation is necessary, the springback can be simulated using the stress value calculated from the rolling process simulation.

[0027] The above calendar process simulator determines whether lamination process simulation is necessary based on the characteristics of the three-dimensional electrode structure, and if lamination process simulation is necessary, additionally inputs machine parameters necessary for the lamination process and calculates roll pressure to simulate the lamination process.

[0028] The processor further receives mechanical chemical parameters and further includes an activation process simulator, and when the three-dimensional electrode structure formed through the coating process simulator and the calendar process simulator is a negative electrode structure, the activation process simulator forms a half-cell structure of the three-dimensional electrode structure using the electrochemical parameters, simulates a battery charging process for the half-cell structure, calculates a lithium ion concentration value inside an active material according to a lithium state of charge (SOL) of the three-dimensional electrode structure, and simulates active material expansion using a change in the lithium ion concentration value inside the active material, thereby forming the three-dimensional electrode structure for each SOL.

[0029] In a device for calculating shape parameters of a three-dimensional electrode structure formed by the aforementioned three-dimensional electrode structure forming device according to one embodiment of the present invention, the processor can input physical property parameters for the three-dimensional electrode structure and calculate shape parameters for the three-dimensional electrode structure using the physical property parameters.

[0030] According to one embodiment of the present invention, a three-dimensional electrode structure is formed by considering the design and production process conditions of a battery cell and an electrode, and shape parameters of the three-dimensional electrode structure thus formed can be calculated, thereby making it possible to predict electrode performance according to the design and process conditions of the electrode and suggest a direction for improvement accordingly.

[0031] The effects that can be obtained from the present invention are not limited to the effects mentioned above, and other effects that are not mentioned can be clearly understood by a person having ordinary skill in the art to which the present invention belongs from the description below.

[0032] FIG. 1 is a flowchart illustrating a method for forming a three-dimensional electrode structure according to one embodiment of the present invention.

[0033] Figure 2 is a flowchart for explaining the coating process steps according to one embodiment of the present invention.

[0034] Figure 3 is an example of a three-dimensional electrode structure formed through a coating process step.

[0035] Figure 4 is a flowchart for explaining a step of forming a conductive material and a binder according to one embodiment of the present invention.

[0036] Figure 5 is a flowchart for explaining the calendar process steps according to one embodiment of the present invention.

[0037] Figure 6 is an example of a three-dimensional electrode structure formed through a rolling process simulation in the calendar process step.

[0038] Fig. 7 is an example of a three-dimensional electrode structure formed through springback simulation and lamination simulation.

[0039] Figure 8 is a flowchart illustrating an activation process step according to one embodiment of the present invention.

[0040] Figure 9 is an example of a three-dimensional electrode structure formed through an activation process step.

[0041] Figure 10 is a flowchart of a method for calculating shape parameters of a three-dimensional electrode structure according to one embodiment of the present invention.

[0042] FIG. 11 is a block diagram illustrating a three-dimensional electrode structure forming device and a three-dimensional electrode structure shape parameter calculation device according to one embodiment of the present invention.

[0043] In describing the embodiments disclosed in this specification, detailed descriptions of related known technologies will be omitted if it is determined that such detailed descriptions may obscure the gist of the embodiments disclosed in this specification. In addition, the attached drawings are provided solely to facilitate understanding of the embodiments disclosed in this specification, and the technical concepts disclosed in this specification are not limited by the attached drawings, and should be understood to include all modifications, equivalents, and substitutes included within the spirit and technical scope of the present invention.

[0044] Terms that include ordinal numbers, such as first, second, etc., may be used to describe various components, but the components are not limited by these terms. These terms are used solely to distinguish one component from another.

[0045] When a component is referred to as being "connected" or "connected" to another component, it should be understood that it may be directly connected or connected to that other component, but that there may be other components intervening. Conversely, when a component is referred to as being "directly connected" or "connected" to another component, it should be understood that there are no other components intervening.

[0046] In this application, terms such as “include” or “have” are intended to specify the presence of a feature, number, step, operation, component, part or combination thereof described in the specification, but should be understood not to exclude in advance the possibility of the presence or addition of one or more other features, numbers, steps, operations, components, parts or combinations thereof.

[0047] The present invention will be described in detail with reference to the attached drawings below.

[0048] FIG. 1 is a flowchart illustrating a method for forming a three-dimensional electrode structure according to one embodiment of the present invention.

[0049] Referring to FIG. 1, a method for forming a three-dimensional electrode structure according to one embodiment of the present invention may include a coating process step (S1000) and a calendar process step (S2000).

[0050] According to an embodiment, the method for forming a three-dimensional electrode structure may further include an activation process step (S3000) when the three-dimensional electrode structure formed through the coating process step (S1000) and the calendar process step (S2000) is a cathode structure.

[0051] The coating process step (S1000) can be performed by a coating process simulator (100), the calendar process step (S2000) can be performed by a calendar process simulator (200), and the activation process step (S3000) can be performed by an activation process simulator (300), and in each step, each simulator can receive parameters necessary for simulating the process from the processor (400).

[0052] That is, the method for forming a three-dimensional electrode structure according to the present invention can analyze the characteristics of the electrode structure that vary depending on each process condition by forming a three-dimensional electrode structure for each actual process of the electrode structure.

[0053] Hereinafter, each step of the method for forming a three-dimensional electrode structure will be described in more detail with reference to FIGS. 2 to 9.

[0054] Figure 2 is a flowchart for explaining the coating process steps according to one embodiment of the present invention.

[0055] In the coating process step (S1000), the coating process simulator (100) determines the size of the domain and voxel based on the design parameters input for the three-dimensional electrode structure, and can form the active material, CBD, and current collector within the domain using the design parameters.

[0056] Referring to FIG. 2, a coating process step (S1000) according to one embodiment of the present invention may include a design parameter input step (S1100), a domain and voxel size calculation step (S1200), an active material forming step (S1300), a conductive material and binder forming step (S1400), and a current collector forming step (S1500).

[0057] In the design parameter input step (S1100), the coating process simulator (100) can receive design parameters input for the three-dimensional electrode structure from the processor (400).

[0058] Here, the design parameters refer to variables required to form a three-dimensional electrode structure, and may include, depending on the embodiment, the loading level of the electrode, the content and density of each component included in the three-dimensional electrode structure, the size distribution and sphericity of the active material, the conductive material and binder (CBD), the Quantified Binder Ratio (QBR), or the thickness of the current collector.

[0059] Depending on the embodiment, the number of design parameters used may increase when applying multiple active materials, designing a double-layer electrode, or changing the design of an inactive material. For example, when applying one type of active material, one design parameter may be used, and when applying two types of active materials, two design parameters may be used. In this case, each design parameter may include the loading level of the electrode, the content and density of each component included in the three-dimensional electrode structure, the size distribution and sphericity of the active material, the QBR (Quantified Binder Ratio) of the conductive agent and binder (CBD), or the thickness of the current collector.

[0060] In the domain and voxel size calculation step (S1200), the domain and voxel sizes can be set based on the design parameters input for the 3D electrode structure.

[0061] In some embodiments, the domain and voxel sizes set through the coating process step (S1000) may be set based on the diameter of the active material particles. For example, the domain size may be set to 3 times the diameter of the largest active material particle, and the voxel size may be set to 1 / 30 the diameter of the smallest active material particle.

[0062] In the active material forming step (S1300), the conductive material and binder forming step (S1400), and the current collector forming step, the active material, CBD, and current collector can be formed within the domain using design parameters.

[0063] According to an embodiment, the active material formed within the domain may be formed using Random Sequential Absorption (RSA) or Discrete Element Method (DEM), the CBD may be formed using RSA and a particle growth algorithm based on the content and QBR value of the CBD, and the current collector may be formed at the bottom of the electrode formed in the domain.

[0064] The active material forming step (S1300) may further include a step of repeatedly forming the active material until the formation error of the active material formed within the domain falls within a preset error range.

[0065] The step of repeatedly forming an active material may further include a step of determining whether the volume factor of the active material is within a preset error range and a step of changing conditions related to the formation of the active material if the volume factor of the active material is outside the preset error range. Here, the conditions related to the formation of the active material may be changed by changing the value of the random seed.

[0066] In some embodiments, the determination of whether the volume factor of the active material falls within a preset error range may be made by determining that the volume factor of the active material is outside the preset error range if the value is greater than a certain number. In this case, the certain number may be set by the user and input through the processor (400).

[0067] According to an embodiment, the volume factor of the active material may be a value calculated by dividing the difference between the loading level of the active material input as a design parameter and the loading level of the active material formed within the domain by the loading level of the input active material.

[0068] Figure 3 is an example of a three-dimensional electrode structure formed through a coating process step.

[0069] As illustrated in FIG. 3, within the domain of the electrode structure formed through the coating process step (S1000) according to one embodiment of the present invention, red flake-shaped particles, green sphere-shaped particles, and yellow polyhedron-shaped particles are formed. That is, the three-dimensional electrode structure formed through the coating process step (S1000) according to one embodiment of the present invention can form active material particles reflecting different degrees of sphericity.

[0070] Figures 3(a) to (c) show the loading levels of the electrodes, each at 50 mg / 25 cm 2 , 100mg / 25cm 2 , 200mg / 25cm 2 This is an example of a three-dimensional electrode structure formed when the electrode is coated. Through this, it can be confirmed that an electrode with an adjusted loading level can be simulated according to the coating process step (S1000) according to an embodiment of the present invention.

[0071] FIGS. 3(d) to 3(f) show the distribution of CBD formed in the three-dimensional electrode structure according to the QBR value. FIG. 3(d) shows a state in which no CBD is formed in the three-dimensional electrode structure, FIG. 3(e) shows a state in which there is no difference in the amount of CBD along the electrode thickness direction (Homogeneous) when the QBR value is close to 1, and FIG. 3(f) shows a state in which the amount of CBD increases in the electrode thickness direction (Gradient) when the QBR value is greater than 1. That is, the coating process step (S1000) according to one embodiment of the present invention can control the distribution of CBD formed in the three-dimensional electrode structure by adjusting the QBR value. Through this, the phenomenon in which CBD moves to the upper layer of the electrode (Migration phenomenon), which may occur during the solvent drying process during electrode manufacturing, can be reflected in the three-dimensional electrode structure.

[0072] Figure 4 is a flowchart for explaining a step of forming a conductive material and a binder according to one embodiment of the present invention.

[0073] Referring to FIG. 4, the step of forming a conductive material and a binder (S1400) according to one embodiment of the present invention may include a step of forming a CBD (S1410), a step of gradually growing the CBD (S1420), and a step of regrowing the CBD (S1430).

[0074] The step of forming a CBD (S1410) may form a CBD within a void formed in a domain. In some embodiments, the step of forming a CBD (S1410) may further include the steps of forming a CBD within a void formed in a domain (S1411), determining whether the CBD is formed within a void formed in a domain (S1412), removing the CBD formed outside the void if the CBD is formed outside the void (S1413), and changing conditions related to CBD formation to re-form the CBD (S1414). That is, the step of forming a CBD (S1410) may be repeatedly performed until the CBD formed in the domain is contained within the void. Here, the conditions related to CBD formation may be changed by changing the value of a random seed related to CBD formation.

[0075] The step of gradually growing the CBD (S1420) may be performed such that the CBD formed within the void does not invade the active material region adjacent to the void. Here, the active material region may refer to a region formed within the domain by voxels assigned with an active material property, and gradually growing the CBD so as not to invade the active material region may mean growing the CBD to voxels located around the voxels assigned with an active material property.

[0076] According to an embodiment, the step of growing the CBD stepwise (S1420) may further include a step of growing the CBD stepwise so that the CBD formed within the pore does not invade an active material region adjacent to the pore (S1421), a step of determining whether the grown CBD is formed within the pore formed in the domain (S1422), a step of removing the volume of the CBD grown outside the pore if the grown volume of the CBD is formed outside the pore (S1423), and a step of changing the growth direction of the CBD to regrow the CBD (S1424). That is, the step of growing the CBD stepwise (S1420) may be repeatedly performed until the entire volume of the grown CBD is contained within the pore.

[0077] In the CBD regrowth step (S1430), if the formation error of the grown CBD does not fall within a preset error range, the volume of the grown CBD may be removed and the CBD growth direction may be changed to regrow the CBD. In other words, the CBD regrowth step (S1430) may be repeatedly performed until the CBD formation error falls within the preset error range.

[0078] Here, the CBD formation error can be calculated based on the CBD loading level. For example, the CBD formation error can be calculated by dividing the difference between the CBD loading level entered as a design parameter and the CBD loading level formed within the domain by the input CBD loading level.

[0079] According to an embodiment, whether the formation error falls within a preset error range may be determined to be outside the preset error range if the value of the formation error is greater than a certain number, and in this case, the certain number may be set by the user and input through the processor (400).

[0080] Figure 5 is a flowchart for explaining the calendar process steps according to one embodiment of the present invention.

[0081] In the calendar process step (S2000), the calendar process simulator (200) can simulate the rolling process for the domain using the input machine parameters for the three-dimensional electrode structure and correct the structural deformation error of the rolled domain.

[0082] Referring to FIG. 5, a calendar process step (S2000) according to one embodiment of the present invention may include a machine parameter input step (S2100) and a rolling simulation step (S2200), and may further include a springback simulation step (S2300) or a lamination simulation step (S2400).

[0083] In the machine parameter input step (S2100), the calendar process simulator (200) can receive machine parameters input for the three-dimensional electrode structure from the processor (400).

[0084] Here, the machine parameters refer to variables required to simulate the calendar process, and may include, depending on the embodiment, the rolling thickness of the electrode, Young's modulus, Poisson's ratio, yield stress, or hardening modulus.

[0085] In the rolling simulation step (S2200), the rolling process can be simulated by the calendar process simulator (200) for the three-dimensional electrode structure for which the coating process simulation has been completed. At this time, the three-dimensional electrode structure for which the coating process simulation has been completed can be transmitted from the coating process simulator (100) to the calendar process simulator (200) via the processor (400).

[0086] According to an embodiment, the calendar process simulator (200) can simulate the rolling process by simulating the displacement and stress of components included in a three-dimensional electrode structure according to strain by connecting the strain-displacement equation and the equilibrium equation.

[0087] The rolling simulation step (S2200) may further include a step (S2210) of determining whether the deformation error calculated using the difference between the volume before and after rolling of the active material or CBD is within a preset error range, and a step (S2220) of changing the allocation group of voxels located on the surface of the active material or CBD until the deformation error falls within the preset error range. That is, the rolling simulation step (S2200) may be repeatedly performed until the deformation error falls within the preset error range.

[0088] Here, the deformation error can be determined based on the volume of the components included in the three-dimensional electrode structure. For example, the deformation error of the active material can be the difference between the volume of the active material before and after rolling in the three-dimensional electrode structure divided by the volume before rolling, and the deformation error of the CBD can be the difference between the volume of the CBD before and after rolling in the three-dimensional electrode structure divided by the volume before rolling.

[0089] According to an embodiment, whether the deformation error falls within a preset error range may be determined to be outside the preset error range if the value of the deformation error is greater than a certain number, and in this case, the certain number may be set by the user and input through the processor (400).

[0090] In an embodiment, the step (S2220) of changing the allocation group of voxels located on the surface of the active material or CBD until the deformation error falls within a preset error range may include changing the allocation group of voxels located on the surface of the active material when the deformation error of the active material is outside the preset error range, and changing the allocation group of voxels located on the surface of the CBD when the deformation error of the CBD is outside the preset error range. For example, when the volume of the active material is excessively reduced after rolling and the deformation error is outside the preset error range, the deformation error can be reduced by increasing the volume of the active material after rolling by changing the attribute assigned to the voxels located on the surface of the active material to the active material. The same applies to the CBD.

[0091] In some embodiments, when there are multiple voxels located on the surface of the active material or CBD, the allocation groups of the multiple voxels can be changed one by one until the deformation error falls within a preset error range. That is, the present invention can compensate for the deformation error of a three-dimensional electrode structure caused by rolling simulation by increasing or decreasing the number of voxels corresponding to the active material or CBD.

[0092] The springback simulation step (S2300) may further include a step of determining whether springback simulation is necessary based on the characteristics of the three-dimensional electrode structure, and a step of simulating springback using stress values ​​calculated from the rolling process simulation if springback simulation is necessary.

[0093] Depending on the embodiment, whether a springback simulation is required may be determined based on whether the processor (400) has received a signal from an external source containing a command to perform a springback simulation. In this case, the springback simulation progress signal may be input together with the parameters input through the processor (400).

[0094] Additionally, whether or not springback simulation is necessary can be determined based on the characteristics or type of the three-dimensional electrode structure to be formed through the present invention. For example, if the rolling degree is above a preset standard or if it is a cathode structure, springback simulation may be determined to be necessary. In this case, the characteristics of the three-dimensional electrode structure may be included in the parameters for the three-dimensional electrode structure input through the processor (400) or may be input together with the parameters for the three-dimensional electrode structure.

[0095] The lamination simulation step (S2400) may further include a step of determining whether lamination process simulation is necessary based on the characteristics of the three-dimensional electrode structure, and, if lamination process simulation is necessary, a step of additionally inputting machine parameters necessary for the lamination process and calculating roll pressure to simulate the lamination process.

[0096] Depending on the embodiment, whether lamination simulation is required may be determined based on whether the processor (400) has received a signal from an external source containing a command to perform lamination simulation, or based on the characteristics or type of the three-dimensional electrode structure to be formed through the present invention. In this case, the lamination simulation progress signal or the characteristics of the three-dimensional electrode structure may be input together with parameters for the three-dimensional electrode structure.

[0097] Figure 6 is an example of a three-dimensional electrode structure formed through a rolling process simulation in the calendar process step.

[0098] As illustrated in FIG. 6, the calendar process step (S2000) according to one embodiment of the present invention can form a three-dimensional electrode structure depending on the degree of rolling. FIG. 6 is an example of a three-dimensional electrode structure for a process of rolling an arbitrary anode structure to a thickness of 66% of its original thickness.

[0099] Fig. 7 is an example of a three-dimensional electrode structure formed through springback simulation and lamination simulation.

[0100] As illustrated in FIG. 7, according to the calendar process step (S2000) according to one embodiment of the present invention, a three-dimensional electrode structure can be formed before and after the springback phenomenon occurs or before and after the lamination process is performed.

[0101] Fig. 7(a) is an example of a three-dimensional electrode structure before springback simulation, Fig. 7(b) is an example of a three-dimensional electrode structure after springback simulation, Fig. 7(c) is an example of a three-dimensional electrode structure before lamination simulation, and Fig. 7(d) is an example of a three-dimensional electrode structure after lamination simulation.

[0102] That is, by using a three-dimensional electrode structure formed through a calendar process step (S2000) according to one embodiment of the present invention, it is possible to confirm the change in the characteristics of the three-dimensional electrode structure before and after the occurrence of the springback phenomenon and before and after the lamination revolution, as shown in [Table 1] and [Table 2] below.

[0103] Before springback simulation After springback simulation Electrode thickness (w / Cu, )66.0066.66Porosity(%)13.2013.20NCM Volume Fraction(%)67.9768.12PVdF Volume Fraction(%)3.353.35Al Volume Fraction(%)15.4815.33Equivalent Stress(Von Mises Strain)(%)-0.95

[0104] Lamination Simulation Pre-Lamination Simulation Post-electrode thickness (w / Cu, )35.1124.79Porosity(%)31.9526.38Large NCM / NCMA volume fraction(%)28.2530.47Small NCM / NCMA volume fraction(%)18.7421.31CBD volume fraction(%)0.540.21

[0105] Figure 8 is a flowchart illustrating an activation process step according to one embodiment of the present invention.

[0106] Referring to FIG. 8, the activation process step (S3000) may include an electrochemical parameter input step (S3100), a half-cell structure formation step (S3200), a battery charging simulation step (S3300), and an active material expansion simulation step (S3400).

[0107] In the electrochemical parameter input step (S3100), the activation process simulator (300) can receive electrochemical parameters input for the three-dimensional electrode structure from the processor (400). At this time, the activation process simulator (300) can receive the three-dimensional electrode structure for which the coating process and calendar process simulations have been completed from the calendar process simulator (200) through the processor (400).

[0108] Here, electrochemical parameters refer to variables required for simulating the activation process, and may include, depending on the embodiment, the electrical conductivity of the active material, the electrical conductivity of the CBD, the design conditions of the separator, the cation transfer coefficient of the electrolyte, the ionic conductivity, the diffusion coefficient, or the rate-limiting conditions.

[0109] In the half-cell structure forming step (S3200), a half-cell structure of a three-dimensional electrode structure can be formed using the electrochemical parameters input for the three-dimensional electrode structure.

[0110] Here, the half-cell structure is formed to determine the electrochemical characteristics of the three-dimensional electrode structure, and may have a form in which a reference electrode is added to the three-dimensional electrode structure formed through the coating process step (S1000) and the calendar process step (S2000). According to an embodiment, the reference electrode may be implemented as lithium metal capable of infinitely supplying lithium ions to the three-dimensional electrode structure.

[0111] In the battery charging simulation step (S3300), the battery charging process is simulated for the half-cell structure according to the rate conditions input as electrochemical parameters, thereby calculating the lithium ion concentration value inside the active material according to the lithium state of charge (SOL) of the three-dimensional electrode structure. Here, SOL represents the state of charge of the three-dimensional electrode structure.

[0112] In the active material expansion simulation step (S3400), the expansion of the active material can be simulated using the change in the lithium ion concentration value inside the active material, thereby forming a three-dimensional electrode structure for each SOL.

[0113] Figure 9 is an example of a three-dimensional electrode structure formed through an activation process step.

[0114] As illustrated in FIG. 9, according to the activation process step (S3000) according to one embodiment of the present invention, a three-dimensional electrode structure for each charging state can be formed.

[0115] That is, by using the three-dimensional electrode structure formed through the activation process step (S3000) according to one embodiment of the present invention, the characteristics of the three-dimensional electrode structure according to the charging state can be confirmed as shown in [Table 3] below.

[0116] SOL 0SOL 10SOL 50SOL 90Thickness of electrode (w / Cu, )82.5082.9085.6688.03Porosity(%)34.0633.9631.1029.04Lower layer artificial graphite volume fraction(%)17.2317.3418.6419.97Lower layer natural graphite volume fraction(%)13.0013.1513.7914.84Upper layer artificial graphite volume fraction(%)19.6619.6021.3021.73Upper layer Si / SiOx volume fraction(%)1.311.301.261.24

[0117] Figure 10 is a flowchart of a method for calculating shape parameters of a three-dimensional electrode structure according to one embodiment of the present invention.

[0118] Referring to FIG. 10, a method for calculating shape parameters of a three-dimensional electrode structure according to one embodiment of the present invention may further include a shape parameter calculation step in the three-dimensional electrode structure forming method described above.

[0119] In the shape parameter calculation step, the processor (400) can additionally input material property parameters for the three-dimensional electrode structure, and can calculate shape parameters for the three-dimensional electrode structure formed by the three-dimensional electrode structure formation method described above using the input material property parameters.

[0120] Here, the material properties parameters are variables required to derive shape parameters, and can be input from the outside through a user terminal or the like, or can be obtained from a three-dimensional electrode structure formed by the method described above by the processor (400).

[0121] Additionally, the shape parameters may include i) specific surface area, volume fraction and porosity between components included within the three-dimensional electrode structure, ii) active material particle radius, iii) effective electrical conductivity of the electrode layer and iv) ion tortuosity.

[0122] At this time, conventionally known techniques can be used to derive shape parameters from physical properties. For example, the active material particle radius can be derived using the Watershed algorithm, the specific surface area, volume fraction, and porosity can be derived using Voxel Statistical Analysis, and the effective electrical conductivity and ionic tortuosity can be derived based on Ohm's Law partial differential equation calculations.

[0123] Meanwhile, the above-described method can be written as a program that can be executed on a computer, and can be implemented on a general-purpose digital computer that operates the program using a computer-readable recording medium. The computer-readable recording medium may include a storage medium such as a magnetic storage medium such as a ROM, RAM, USB, floppy disk, or hard disk, or an optical readable medium such as a CD-ROM or DVD.

[0124] FIG. 11 is a block diagram illustrating a three-dimensional electrode structure forming device and a three-dimensional electrode structure shape parameter calculation device according to one embodiment of the present invention.

[0125] Referring to FIG. 11, a three-dimensional electrode structure forming device according to one embodiment of the present invention may include a coating process simulator (100), a calendar process simulator (200), and a processor (400).

[0126] According to an embodiment, when the 3D electrode structure to be formed is a cathode structure, the device for forming a 3D electrode structure may further include a coating process simulator (100), a calendar process simulator (200), and an activation process simulator (300) in the processor (400). In this case, the processor (400) may further receive mechanical and chemical parameters in addition to design and mechanical parameters.

[0127] The coating process simulator (100) can determine the size of the domain and voxel based on the design parameters received through the processor (400), and can simulate the coating process by forming an active material, CBD, and current collector within the domain using the design parameters.

[0128] Here, the active material formed within the domain by the coating process simulator (100) can be repeatedly formed until the formation error of the active material falls within a preset error range. At this time, the coating process simulator (100) determines whether the volume factor of the active material falls within the preset error range, and if the volume factor of the active material falls outside the preset error range, the conditions related to the formation of the active material can be changed to repeatedly form the active material.

[0129] The CBD formed by the coating process simulator (100) is formed within the pores formed in the domain and can be grown stepwise so as not to invade the active material region adjacent to the pores.

[0130] At this time, the coating process simulator (100) determines whether the CBD is formed within the pore formed in the domain, and if the CBD is formed outside the pore, the CBD formed outside the pore can be removed and the conditions related to CBD formation can be changed to re-form the CBD.

[0131] Additionally, the coating process simulator (100) can determine whether the grown CBD is formed within a pore formed in a domain, and if the grown volume of the CBD is formed outside the pore, the volume of the CBD grown outside the pore can be removed, and the growth direction of the CBD can be changed to regrow the CBD.

[0132] In addition, if the formation error of the grown CBD does not fall within a preset error range, the coating process simulator (100) can remove the volume of the grown CBD and change the growth direction of the CBD to regrow the CBD.

[0133] The calendar process simulator (200) can simulate the rolling process for a domain using machine parameters received through the processor (400) and correct the structural deformation error of the rolled domain to simulate the calendar process.

[0134] At this time, the calendar process simulator (200) determines whether the deformation error calculated using the difference between the volume before and after rolling of the active material or CBD is within a preset error range, and can correct the structural deformation error of the domain by changing the allocation group of voxels located on the surface of the active material or CBD until the deformation error falls within the preset error range.

[0135] According to an embodiment, the calendar process simulator (200) determines whether springback simulation is necessary based on the characteristics of the three-dimensional electrode structure, and if springback simulation is necessary, the springback can be simulated using the stress value calculated from the rolling process simulation.

[0136] According to an embodiment, the calendar process simulator (200) determines whether lamination process simulation is necessary based on the characteristics of the three-dimensional electrode structure, and if lamination process simulation is necessary, additionally inputs machine parameters necessary for the lamination process and calculates roll pressure to simulate the lamination process.

[0137] The activation process simulator (300) forms a half-cell structure of a three-dimensional electrode structure using electrochemical parameters received through the processor (400), and simulates a battery charging process for the half-cell structure to calculate a lithium ion concentration value inside an active material according to a lithium state of charge (SOL) of the three-dimensional electrode structure. In addition, the simulator can form a three-dimensional electrode structure for each SOL by simulating the expansion of the active material using the change in the lithium ion concentration value inside the active material.

[0138] The processor (400) receives design parameters and mechanical parameters from the outside, and transmits the design parameters and mechanical parameters to the coating process simulator (100) and the calendar process simulator (200), respectively, thereby simulating the coating process and the calendar process to form a three-dimensional electrode structure. Here, the outside may be a user terminal or an upper controller, etc.

[0139] A device for calculating shape parameters of a three-dimensional electrode structure according to one embodiment of the present invention is a device for calculating shape parameters of a three-dimensional electrode structure formed by the three-dimensional electrode structure forming device described above, and may include the same configuration as the three-dimensional electrode structure forming device described above, and a processor (400) of the device for calculating shape parameters of a three-dimensional electrode structure may receive property parameters for a three-dimensional electrode structure and calculate shape parameters for the three-dimensional electrode structure using the property parameters.

[0140] Although the embodiments of the present invention have been described in detail above, the scope of the present invention is not limited thereto, and various modifications and improvements made by those skilled in the art using the basic concept of the present invention defined in the following claims also fall within the scope of the present invention.

Claims

1. A method for forming a three-dimensional electrode structure using a three-dimensional electrode structure forming device, A coating process step in which a coating process simulator determines the size of a domain and voxel based on design parameters input for the three-dimensional electrode structure, and forms an active material, a conductive agent and a binder (CBD), and a current collector within the domain using the design parameters; and A calendar process simulator comprises a calendar process step for simulating a rolling process for the domain using input machine parameters for the three-dimensional electrode structure and correcting a structural deformation error of the rolled domain. Method for forming a three-dimensional electrode structure.

2. In paragraph 1, The above coating process step is, Further comprising a step of repeatedly forming the active material until the formation error of the active material formed within the domain falls within a preset error range. Method for forming a three-dimensional electrode structure.

3. In paragraph 2, The step of repeatedly forming the above active material is: A step of determining whether the volume factor of the above active material is within a preset error range; and Further comprising a step of changing the conditions related to the formation of the active material if the volume factor of the active material is outside the preset error range. Method for forming a three-dimensional electrode structure.

4. In paragraph 1, The above coating process step is, A step of forming the CBD within the gap formed in the above domain; A step of gradually growing the CBD so that the CBD formed within the gap does not invade the active material region adjacent to the gap; and If the formation error of the grown CBD does not fall within the preset error range, the method further includes a step of removing the volume of the grown CBD and changing the growth direction of the CBD to regrow the CBD. Method for forming a three-dimensional electrode structure.

5. In paragraph 4, The steps of forming the above CBD are: A step of determining whether the CBD is formed within a gap formed in the domain; and If the CBD is formed outside the pore, the step of removing the CBD formed outside the pore and changing the conditions related to the formation of the CBD to re-form the CBD is further included. Method for forming a three-dimensional electrode structure.

6. In paragraph 4, The steps for growing the above CBD step by step are: A step of determining whether the grown CBD is formed within the gap formed in the domain; and If the grown volume of the CBD is formed outside the pore, the method further comprises the step of removing the volume of the CBD grown outside the pore and changing the growth direction of the CBD to regrow the CBD. Method for forming a three-dimensional electrode structure.

7. In paragraph 1, The above calendar process steps are: A step of determining whether the deformation error calculated by using the difference between the volume before and after rolling of the above active material or the CBD is within a preset error range; and Further comprising a step of changing the allocation group of voxels located on the surface of the active material or the CBD until the deformation error falls within a preset error range. Method for forming a three-dimensional electrode structure.

8. In paragraph 1, The above calendar process steps are: A step of determining whether springback simulation is necessary based on the characteristics of the above three-dimensional electrode structure; and If the above springback simulation is required, the step of simulating the springback using the stress value calculated from the rolling process simulation is further included. Method for forming a three-dimensional electrode structure.

9. In paragraph 1, The above calendar process steps are: A step of determining whether lamination process simulation is necessary based on the characteristics of the above three-dimensional electrode structure; and If the above lamination process simulation is required, the step of additionally inputting the machine parameters required for the above lamination process and calculating the roll pressure to simulate the above lamination process is further included. Method for forming a three-dimensional electrode structure.

10. In paragraph 1, If the three-dimensional electrode structure formed through the above coating process step and the above calendar process step is a cathode structure, an activation process step is further included, The above activation process step is, A step of forming a half-cell structure of the three-dimensional electrode structure using the electrochemical parameters input for the three-dimensional electrode structure by the activation process simulator; A step of simulating a battery charging process for the above half-cell structure to calculate a lithium ion concentration value inside the active material according to the lithium state of charge (SOL) of the three-dimensional electrode structure; and A step of forming the three-dimensional electrode structure for each SOL by simulating the expansion of the active material using the change in the lithium ion concentration value inside the active material, Method for forming a three-dimensional electrode structure.

11. A method for calculating shape parameters of a three-dimensional electrode structure formed by any one of the methods of clauses 1 to 10, The above processor further includes a shape parameter calculation step of calculating shape parameters for the three-dimensional electrode structure using the input material property parameters for the three-dimensional electrode structure. Method for calculating shape parameters of three-dimensional electrode structures.

12. A processor that receives design parameters and mechanical parameters and forms a three-dimensional electrode structure based on the design parameters and mechanical parameters; A coating process simulator that determines the size of the domain and voxel based on the above design parameters and simulates the coating process by forming an active material, a conductive additive and binder (CBD), and a current collector within the domain using the above design parameters; and A calendar process simulator that simulates a rolling process for the domain using the above machine parameters and simulates a calendar process by correcting a structural deformation error of the rolled domain. A device for forming a three-dimensional electrode structure.

13. In paragraph 12, The above coating process simulator, Repeatedly forming the active material until the formation error of the active material formed within the above domain falls within the preset error range. A device for forming a three-dimensional electrode structure.

14. In paragraph 13, The above coating process simulator, Determine whether the volume factor of the above active material is within a preset error range, and change the conditions related to the formation of the above active material if the volume factor of the above active material is outside the preset error range. A device for forming a three-dimensional electrode structure.

15. In paragraph 12, The above coating process simulator, The CBD is formed within the pore formed in the above domain, and the CBD is grown stepwise so that the CBD formed within the pore does not invade the active material region adjacent to the pore. If the formation error of the grown CBD does not fall within the preset error range, the volume of the grown CBD is removed and the growth direction of the CBD is changed to regrow the CBD. A device for forming a three-dimensional electrode structure.

16. In paragraph 15, The above coating process simulator, Determining whether the CBD is formed within a pore formed in the domain, and if the CBD is formed outside the pore, removing the CBD formed outside the pore, and changing the conditions related to the formation of the CBD to re-form the CBD. A device for forming a three-dimensional electrode structure.

17. In paragraph 15, The above coating process simulator, It is determined whether the grown CBD is formed within the void formed in the domain, and if the grown volume of the CBD is formed outside the void, the volume of the CBD grown outside the void is removed, and the growth direction of the CBD is changed to regrow the CBD. A device for forming a three-dimensional electrode structure.

18. In paragraph 12, The above calendar process simulator is, Using the difference between the volume before and after rolling of the above active material or the CBD, it is determined whether the deformation error calculated is within a preset error range, and the allocation group of voxels located on the surface of the above active material or the CBD is changed until the deformation error falls within the preset error range. A device for forming a three-dimensional electrode structure.

19. In paragraph 12, The above calendar process simulator is, Based on the characteristics of the above three-dimensional electrode structure, it is determined whether springback simulation is necessary, and if the springback simulation is necessary, the springback is simulated using the stress value calculated from the rolling process simulation. A device for forming a three-dimensional electrode structure.

20. In paragraph 12, The above calendar process simulator is, Based on the characteristics of the above three-dimensional electrode structure, it is determined whether a lamination process simulation is necessary, and if the lamination process simulation is necessary, the machine parameters required for the lamination process are additionally input, and the roll pressure is calculated to simulate the lamination process. A device for forming a three-dimensional electrode structure.

21. In paragraph 12, The above processor further receives mechanical and chemical parameters, It further includes an activation process simulator, The above activation process simulator is, When the three-dimensional electrode structure formed through the above coating process simulator and the calendar process simulator is a cathode structure, a half-cell structure of the three-dimensional electrode structure is formed using the electrochemical parameters, a battery charging process is simulated for the half-cell structure, and a lithium ion concentration value inside the active material according to the lithium state of charge (SOL) of the three-dimensional electrode structure is calculated, and the expansion of the active material is simulated using the change in the lithium ion concentration value inside the active material to form the three-dimensional electrode structure according to the SOL. A device for forming a three-dimensional electrode structure.

22. A device for calculating shape parameters of a three-dimensional electrode structure formed by a device according to any one of claims 12 to 21, The above processor, Inputting the material property parameters for the above three-dimensional electrode structure, and calculating the shape parameters for the above three-dimensional electrode structure using the material property parameters. A device for calculating three-dimensional electrode structure shape parameters.

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