CN114266158B - Electroplating electrode evolution simulation system - Google Patents
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Abstract
The invention belongs to the technical field of numerical simulation of battery charging processes and industrial electroplating processes, and discloses an electroplating electrode evolution simulation system. Describing complex solid-liquid interface evolution behaviors in the electroplating process by non-local theory, establishing a reaction diffusion model based on near field dynamics, regarding the electroplating process as a reaction item combined with an actual electrochemical mechanism, directly deducing and obtaining a relation between the reaction item and current and overpotential by combining an electrochemical test result, calculating metal concentration evolution in electrolyte and a plating layer, simulating non-uniform growth and solid-liquid phase change in the electroplating process by combining an autonomous phase change mechanism, obtaining physical chemical evolution processes in the electroplating process such as dendrite growth, irregular electrode surface plating layer morphology evolution and the like caused by rapid charging, and realizing simulation prediction of the electroplating electrode evolution. The invention calculates the evolution process of the recurrent electroplating electrode, realizes the capture of the evolution of the electroplating electrode coating electrode, and can assist engineers in designing to obtain the expected coating effect.
Description
Technical Field
The invention belongs to the technical field of numerical simulation of battery charge and discharge and metal surface electroplating processes, and particularly relates to an electroplating electrode evolution simulation system.
Background
Both the charging process of the electrochemical cell and the electroplating nature of the metal surface are electrochemical cathodic reactions in which metal ions are reduced from solution by electrons and assembled to grow on the electrode. The reliable simulation of the process is helpful for the design development of the battery and the adjustment of electroplating parameters. Currently, fast charging has been a serious problem faced by rechargeable devices during application. There are many problems in the research of rapid battery charging, one of which is dendrite growth. Dendrite growth is one of the fundamental factors affecting the safety and stability of rechargeable batteries. Particularly during rapid charging, "protruding" dendrites are more likely to occur. Such dendrite growth can lead to instability of the electrode and electrolyte interface of the rechargeable battery during cycling, and can also continuously consume metal ions in the electrolyte and lead to irreversible deposition of metal. The formation of "protruding" dendrites may even puncture the separator causing shorting inside the metal ion battery, causing thermal runaway of the battery to initiate combustion explosion, and in recent years battery charging, particularly electric vehicle charging, has caused a number of safety accidents. Therefore, the method is used for carrying out reliable analog simulation on the battery charging and discharging process, is applied to battery design, and has great significance. In addition, the electroplating process of the metal structure is the same as the chemical nature of the battery charging process, and the electroplating process has wide application in the aspects of corrosion prevention, wear resistance coating and the like of industrial equipment, vehicles, ships and other structures. In order to improve the electroplating efficiency, optimize the electroplating process and save energy, a reliable electroplating simulation process is also required to be introduced into the design.
The simulation of the existing electrochemical reaction process is mainly focused on the simulation of the anode reaction process, which considers the conversion of metal electron loss into ions to be dissolved in the electrolyte. Most electrochemical simulation methods are based on classical continuous theory, and the electrochemical reaction process is equivalently considered as a diffusion process of a substance driven by a concentration gradient. Such methods fail to take into account the process of growing such ions from low concentration regions toward high concentration regions by electroplating or battery charging. Furthermore, the simulation method based on classical continuous theory needs to preset interface growth conditions at the solid-liquid interface, so that the method cannot automatically obtain the evolution of the solid-liquid interface when the solid-liquid interface is processed to move.
The difficulties in solving the problems and the defects are as follows: based on the existing theory and experimental study, the classical continuous theory method is replaced by a non-local method-near field dynamics method, an original electrochemical process model driven by concentration gradients is abandoned, an interface reaction model related to applied voltage is adopted, a new gridless calculation program suitable for near field dynamics solid-liquid interface movement simulation is developed, and enough electrochemical and thermodynamic theory basis and mathematical equation numerical calculation basis support are needed.
The meaning of solving the problems and the defects is as follows:
the electroplating simulation method based on the near field dynamics theory is a non-local method, can describe the electroplating process quite intuitively from physical and chemical mechanism, can simulate the physical and chemical evolution in the electroplating process with high fidelity, can study the influence of some parameters or conditions on the electroplating process or the electrode evolution when a battery is charged, interprets the phenomenon discovered in the experiment, simulates and predicts the problem which is difficult to discover or not discovered in the experiment, provides beneficial assistance for the research in the electroplating and battery fields, can assist researchers to simulate and study the electroplating process aiming at a specific structure to be plated, optimally design the electroplating process, shortens the design period, and reduces the energy consumption and the cost.
Disclosure of Invention
Aiming at the problems existing in the prior art, the invention provides an electroplating evolution simulation system. The complex electrode interface evolution behavior in the electroplating process is described by adopting a non-local theory, a simulation model based on a near-field dynamics theory is established, an interface chemical reaction item and an electrolyte diffusion item are separated, an autonomous phase change mechanism is combined, and a gridless discrete calculation method is adopted to realize simulation prediction of the electroplating electrode evolution and simulation of the microscopic morphology evolution of the electrode in the battery charging process.
The invention is realized by the following technical scheme: a plating evolution simulation system describes complex solid-liquid interface evolution behaviors in a plating process through a non-local theory, establishes a reaction diffusion model based on near field dynamics, regards the plating process as a reaction item combined with an actual electrochemical mechanism, directly deduces and obtains a relation between the reaction item and current and overpotential by combining an electrochemical test result, calculates metal concentration evolution in electrolyte and a plating layer, simulates the problems of non-uniform growth and solid-liquid phase change in the plating process by combining an autonomous phase change mechanism, obtains a physical-chemical evolution process in the plating process such as dendrite growth, irregular electrode surface plating appearance evolution and the like caused by rapid charging, and realizes simulation prediction of plating electrode evolution.
Further, the non-local theory describes the complex electrode interface evolution behavior of electroplating in the electroplating process, including: step one, obtaining a reaction diffusion equation based on near field dynamics, and establishing a reaction-electroplating model; step two, a liquid-solid phase transformation mechanism is introduced, and a plating evolution model is constructed; step three, defining boundary conditions, initial conditions and physical and chemical parameters in the model according to experimental parameters, and inputting corresponding parameters into an edited Fortran program; and step four, performing simulation calculation and deriving a result (the result can comprise solid shape evolution, solution metal ion concentration distribution evolution, solid metal concentration evolution and the like).
Further, the near field dynamics model is described as follows:
Wherein R (x, t) is a reaction term (describing the physicochemical process of the plating interface); h x is the near field domain (non-local range of action in near field dynamics theory); is the concentration of metal ions in the electrolyte, C M is the concentration of metal atoms in the solid; j (x', x, t) is the micro-diffusion flux (describing the ion diffusion process in the plating solution) and can be expressed as:
wherein δ is the near field domain radius, d (x, t) near field kinetic micro diffusion coefficient;
the reaction term is derived from the relationship between the reaction term and the current density and the overpotential as follows:
Wherein i 0 and β a are constants that can be calculated by electrochemical polarization curves, η is overpotential, i a is current density, and k is a constant;
when the diffusion process is considered, a non-local model based on a near field dynamics theory is adopted in the model, and in the model, nodes are diffused to act through diffusion bonds between the nodes and all other nodes in a near field domain;
As indicated in the above equation, the model considers the reaction as a localized effect, but the reaction process is affected by a non-localized effect, and in order to take account of the non-localized nature of the reaction during the electroplating process, a reaction model is proposed that contains a "reaction layer" in which the reaction occurs not only in the solid node of the layer adjacent to the liquid, but in an entire thin layer of thickness δ near the solid-liquid interface.
The plating evolution model of the invention comprises: constructing a liquid-solid phase change mode of metal atom saturation concentration C sat of the introduced solution and a plating evolution mechanism of a plating interface moving along with a solid interface: when the metal atom concentration of a certain liquid node is higher than the saturation concentration C sat in the electrolyte, the liquid node is converted into a solid node; when the solid-liquid interface changes due to phase change, the 'reaction layer' of the model also changes, namely the position of the coating also changes correspondingly.
Another object of the present invention is to provide a plating electrode evolution simulation system applying the non-local model-based plating simulation method, the plating electrode evolution simulation system comprising: the dynamics model construction module is used for building a reaction-electroplating near-field dynamics model; the mechanism introducing module is used for introducing a liquid-solid phase change mechanism; the condition definition module is used for defining boundary conditions and initial conditions according to experimental parameters; and the analog calculation module is used for performing analog calculation and deriving a result.
It is a further object of the present invention to provide a computer device comprising a memory and a processor, the memory storing a computer program which, when executed by the processor, causes the processor to execute the plating electrode evolution simulation system.
Another object of the present invention is to provide a computer-readable storage medium storing a computer program which, when executed by a processor, causes the processor to execute the plating electrode evolution simulation system.
Another object of the present invention is to provide an information data processing terminal for implementing the plating simulation system based on a near field dynamics model.
By combining all the technical schemes, the invention has the advantages and positive effects that:
The invention provides a near-field dynamics electroplating simulation model. The near field dynamics theory is a non-local theory, and a simulation model based on the theory has great advantages in the process of treating the problems of phase change and non-uniformity, can obtain a solid-liquid interface which moves independently, and is suitable for simulation of the surface electroplating process of a complex structure;
The model of the invention regards the electroplating process as a reaction process, which removes the limitation of concentration gradient on the electroplating process in the traditional electrochemical simulation method. The model of the invention regards the electroplating reaction as local, i.e. the consumption of reactants and the production of products are completed at the same node. In order to take account of such non-locality in the electroplating process, a reaction model containing a "reaction layer" is proposed in the model, in which the reaction process occurs not only in the liquid phase node of the layer adjacent to the solid phase but in the whole thin layer of thickness delta near the solid-liquid interface, which is easily achieved in the model of the invention;
The invention provides an effective method for researching the electroplating process, has the characteristics of helping scientific researchers research the characteristics of dendrite growth and the like caused by interface evolution and battery fast charge in the electroplating process, can describe the electroplating process quite intuitively and physically, can successfully simulate the physicochemical change in the electroplating process, and can better assist research designers in optimizing the design of structural electroplating and battery charging processes, thereby saving energy consumption and cost.
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In order to more clearly illustrate the technical solutions of the embodiments of the present invention, the drawings that are needed in the embodiments of the present invention will be briefly described below, and it is obvious that the drawings described below are only some embodiments of the present invention, and other drawings may be obtained according to these drawings without inventive effort for a person skilled in the art.
FIG. 1 is a flow chart of an electroplating simulation method based on a near field dynamics reaction diffusion model according to an embodiment of the present invention.
Fig. 2 is a schematic diagram of an electroplating simulation method based on a near field dynamics reaction diffusion model according to an embodiment of the present invention.
FIG. 3 is a block diagram of an electroplating simulation system based on a near field dynamics reaction diffusion model according to an embodiment of the present invention; in the figure: 1. a dynamics model construction module; 2. a mechanism introducing module; 3. a condition definition module; 4. and simulating a calculation module.
Fig. 4 is a schematic diagram of an example of dendrite growth simulation study provided by an embodiment of the present invention.
Fig. 5 is a schematic diagram of dendrite growth results obtained by calculation using a reactive electroplating PD model according to an embodiment of the present invention, where only one growth initiation matrix is used, and the influence of the shape of the initiation matrix on dendrite growth is considered.
FIG. 6 is a schematic diagram of dendrite growth results calculated using a reactive electroplating PD model according to an embodiment of the present invention, with a plurality of random growth initiation substrates, taking into account the effect of the reaction rate (applied voltage) on the electroplating morphology.
Detailed Description
The present invention will be described in further detail with reference to the following examples in order to make the objects, technical solutions and advantages of the present invention more apparent. It should be understood that the specific embodiments described herein are for purposes of illustration only and are not intended to limit the scope of the invention.
Aiming at the problems existing in the prior art, the invention provides an electroplating simulation method based on a near field dynamics reaction diffusion model, and the invention is described in detail below with reference to the accompanying drawings.
As shown in fig. 1, the electroplating simulation method based on the near field dynamics reaction diffusion model provided by the embodiment of the invention includes: s101, establishing a reaction-electroplating near-field dynamics model; s102, introducing a liquid-solid phase change mechanism; s103, defining boundary conditions and initial conditions according to experimental parameters; s104, performing simulation calculation and deriving a result.
The schematic diagram of the electroplating simulation method based on the near field dynamics reaction diffusion model provided by the embodiment of the invention is shown in fig. 2.
As shown in fig. 3, an electroplating simulation system based on a near field dynamics reaction diffusion model according to an embodiment of the present invention includes: the dynamics model construction module 1 is used for building a reaction-electroplating near-field dynamics model; a mechanism introducing module 2 for introducing a liquid-solid phase change mechanism; a condition definition module 3, configured to define a boundary condition and an initial condition according to experimental parameters; and the analog calculation module 4 is used for performing analog calculation and deriving a result.
The technical scheme of the invention is further described below by combining the embodiments.
According to the electroplating electrode evolution simulation system provided by the invention, complex electroplating electrode interface evolution behaviors in an electroplating process are described through non-local theory, a reaction diffusion model based on near field dynamics is established, the electroplating process is regarded as a reaction item combined with an actual electrochemical mechanism, the relation between the reaction item and current and overpotential is directly deduced and obtained by combining an electrochemical test result, concentration evolution in an electroplating solution and a plating layer is calculated, the problems of non-uniform growth and solid-liquid phase change in the electroplating process are naturally simulated by combining an autonomous phase change mechanism, and a physicochemical evolution process in the electroplating process such as dendrite growth is obtained, so that simulation prediction of the electroplating electrode evolution is realized.
The flow chart of the method is shown in fig. 2, and the actual implementation steps are as follows:
1. establishing a reaction-electroplating near-field dynamics model, and deducing the relation between a reaction item and current density:
1.1 reaction-electroplating model equation for near field dynamics, described below:
Wherein R (x, t) is a reaction term (describing the physicochemical process of the plating interface); h x is the near field domain (non-local range of action in near field dynamics theory); is the concentration of metal ions in the electrolyte, C M is the concentration of metal atoms in the solid; j (x', x, t) is the micro-diffusion flux (describing the ion diffusion process in the plating solution) and can be expressed as:
wherein δ is the near field domain radius, d (x, t) near field kinetic micro-diffusion coefficient.
1.2 Relation of reaction terms to current density, overpotential:
Where i 0 and β a are constants that can be calculated by electrochemical polarization curves, η is overpotential, i a is current density, and k is a constant.
2. Introducing a liquid-solid phase transformation mechanism and a coating evolution model:
2.1 constructing a liquid-solid phase transition mode of metal atom saturation concentration C sat introduced into a solution and a plating evolution mechanism of a plating interface moving along with a solid interface, wherein the plating evolution mechanism comprises the following steps: 1) When the metal atom concentration of a certain liquid node is higher than the saturation concentration C sat in the electrolyte, the liquid node is converted into a solid node; 2) When the solid-liquid interface changes due to phase change, the 'reaction layer' of the model also changes, namely the position of the coating also changes correspondingly;
2.2 to characterize the integrity of the solid nodes, a parameter porosity ρ was introduced. The porosity is 1, namely the solid node reaching the maximum concentration; the porosity is 0, i.e. a pure liquid node, then the parameter can be expressed approximately as:
In the PD model, the porosity ρ is considered as the ratio of non-mechanical bonds to total bonds in the near field domain of the respective node:
A random mechanism may be introduced in the formation of the mechanical bond in the present model, which mechanism needs to be able to converge to the concentration-dependent equation of [0049] described above, and in the present model, this random mechanism is not described;
3. Defining boundary conditions and initial conditions according to experimental parameters, as shown in fig. 4, wherein the shape of the initial solid substrate can be any shape, or a plurality of initial solid substrates can be formed, and the initial solid substrate can not be the same material of the electroplated product;
The concentration of metal ions in the electrolyte is initially saturated concentration C sat, the maximum concentration of the electroplated solid product is C solid, the boundary node at the bottom is a liquid node, the ion concentration is always saturated concentration C sat, the other boundaries are zero flux boundaries, C solid＝50000mol/m3,Csat＝5000mol/m3, m=4.02 and delta=4.02 μm.
4. Simulation calculation and derivation of results:
Based on the steps, a Fortran program is compiled, necessary parameters (from known experiments) are input, and calculation is performed in program software, so that electroplating morphology evolution (dendrite growth evolution), metal ion concentration distribution evolution in electrolyte and other results are obtained, and are shown in fig. 5 and 6.
The beneficial effects of the invention are as follows: the invention provides a plating electrode evolution simulation system aiming at a plating process, which can describe the plating process quite intuitively and physically, can successfully simulate the physical and chemical changes in the plating process, can study the influence of reaction rate (applied voltage), electrolyte resistivity, a plating initial solid matrix and other parameters or conditions on the plating process, can better help researchers study the plating process, and has short period and low cost.
The structure shown in fig. 6 shows that the simulation system of the present invention can quantitatively determine the influence of the electroplating or charging rate on the electrode evolution, and predict the conditions of unstable interface evolution. In this result, dendrite growth effect caused by too fast charge was widely confirmed in experiments.
In the description of the present invention, unless otherwise indicated, the meaning of "a plurality" is two or more; the terms "upper," "lower," "left," "right," "inner," "outer," "front," "rear," "head," "tail," and the like are used as an orientation or positional relationship based on that shown in the drawings, merely to facilitate description of the invention and to simplify the description, and do not indicate or imply that the devices or elements referred to must have a particular orientation, be constructed and operated in a particular orientation, and therefore should not be construed as limiting the invention. Furthermore, the terms "first," "second," "third," and the like are used for descriptive purposes only and are not to be construed as indicating or implying relative importance.
In the above embodiments, it may be implemented in whole or in part by software, hardware, firmware, or any combination thereof. When used in whole or in part, is implemented in the form of a computer program product comprising one or more computer instructions. When loaded or executed on a computer, produces a flow or function in accordance with embodiments of the present invention, in whole or in part. The computer may be a general purpose computer, a special purpose computer, a computer network, or other programmable apparatus. The computer instructions may be stored in a computer-readable storage medium or transmitted from one computer-readable storage medium to another computer-readable storage medium, for example, the computer instructions may be transmitted from one website, computer, server, or data center to another website, computer, server, or data center by a wired (e.g., coaxial cable, fiber optic, digital Subscriber Line (DSL), or wireless (e.g., infrared, wireless, microwave, etc.) means. The computer readable storage medium may be any available medium that can be accessed by a computer or a data storage device such as a server, data center, etc. that contains an integration of one or more available media. The usable medium may be a magnetic medium (e.g., floppy disk, hard disk, tape), an optical medium (e.g., DVD), or a semiconductor medium (e.g., solid state disk Solid STATE DISK (SSD)), etc.
The foregoing is merely illustrative of specific embodiments of the present invention, and the scope of the invention is not limited thereto, but any modifications, equivalents, improvements and alternatives falling within the spirit and principles of the present invention will be apparent to those skilled in the art within the scope of the present invention.
Claims (8)
1. A simulation method for the evolution of an electroplating electrode is characterized in that complex solid-liquid interface evolution behavior in an electroplating process is described through a non-local theory, a reaction diffusion model based on near field dynamics is established, the electroplating process is regarded as a reaction item combined with an actual electrochemical mechanism, a relation between the reaction item and current and overpotential is directly deduced by combining an electrochemical test result, the metal concentration evolution in electrolyte and a plating layer is calculated, the problems of non-uniform growth and solid-liquid phase change in the electroplating process are simulated by combining an autonomous phase change mechanism, dendrite growth caused by rapid charge and a physical-chemical evolution process in the electroplating process of the morphology evolution of the irregular electrode surface plating layer are obtained, and simulation prediction of the evolution of the electroplating electrode is realized; the non-local theory describes the evolution behavior of a complex electroplated layer in the electroplating process, which comprises the following steps:
step one, establishing a near field dynamics reaction diffusion equation for an electroplating process;
step two, a liquid-solid phase transformation mechanism is introduced, and a plating evolution model is constructed;
Step three, defining boundary conditions, initial conditions and physical and chemical parameters in the model according to experimental parameters, and inputting corresponding parameters into an edited Fortran program;
developing a dynamic solver of a near-field dynamics reaction diffusion model, performing simulation calculation and deriving an evolution result, wherein the result comprises: solid shape evolution, solution metal ion concentration distribution evolution and solid metal concentration evolution;
the near field dynamics based reaction-electroplating model is described as follows:
Wherein R (X, T) is a reaction term describing the physicochemical process of the plating interface; h x is the near field domain, the non-local range of action in near field dynamics theory; is the concentration of metal ions in the electrolyte, C M is the concentration of metal atoms in the solid; j (x', x, t) is the micro-diffusion flux describing the ion diffusion process in the plating solution, expressed as:
wherein δ is the near field domain radius, d (x, t) near field kinetic micro diffusion coefficient;
the reaction term is derived from the relationship between the reaction term and the current density and the overpotential as follows:
Wherein i 0 and β a are constants that can be calculated by electrochemical polarization curves, η is overpotential, i a is current density, and k is a constant;
when the diffusion process is considered, a non-local model based on a near field dynamics theory is adopted in the model, and in the model, nodes are diffused to act through diffusion bonds between the nodes and all other nodes in a near field domain;
As indicated in the above equation, the model considers the reaction as a localized effect, but the reaction process is affected by a non-localized effect, and in order to take account of the non-localized nature of the reaction during the electroplating process, a reaction model is proposed that contains a "reaction layer" in which the reaction occurs not only in the solid node of the layer adjacent to the liquid, but in an entire thin layer of thickness δ near the solid-liquid interface.
2. The simulation method of evolution of an electroplating electrode according to claim 1, wherein the liquid-solid phase transformation mechanism and the plating evolution model in the second step include:
the method for constructing a liquid-solid phase transition mode of metal atom saturation concentration C sat introduced into a solution and a plating evolution mechanism of a plating interface moving along with a solid interface comprises the following steps:
(1) When the metal atom concentration of a certain liquid node is higher than the saturation concentration C sat in the electrolyte, the liquid node is converted into a solid node;
(2) When the solid-liquid interface changes due to phase change, the 'reaction layer' of the model also changes, namely the position of the coating also changes correspondingly;
In order to characterize the integrity of the solid node, introducing a parameter porosity rho, wherein the porosity is 1, namely the solid node reaching the maximum concentration; the porosity is 0, i.e. a pure liquid node, then the parameter can be expressed approximately as:
In the PD model, the porosity ρ is considered as the ratio of non-mechanical bonds to total bonds in the near field domain of the respective node:
3. The method of simulating evolution of an electroplated electrode according to claim 1, wherein defining the boundary conditions and the initial conditions according to the experimental parameters in step three comprises:
1) To reduce the effect of boundary effects, adding a boundary layer outside the primary boundary, and applying boundary conditions to the boundary layer;
2) Appropriate initial conditions and boundary conditions are set according to experimental parameters.
4. The method of simulating evolution of an electroplated electrode according to claim 1, wherein the simulating calculation and deriving the result in the fourth step comprises:
And writing a Fortran program, inputting necessary parameters, and running calculation in program software to obtain electroplating morphology evolution, namely dendrite growth evolution and metal ion concentration distribution evolution results in the electroplating solution.
5. A plating electrode evolution simulation system applying the plating electrode evolution simulation method according to any one of claims 1 to 4, characterized in that the plating electrode evolution simulation system comprises:
the dynamics model construction module is used for building a reaction-electroplating near-field dynamics model;
The mechanism introducing module is used for introducing a liquid-solid phase change mechanism;
The condition definition module is used for defining boundary conditions and initial conditions according to experimental parameters;
And the analog calculation module is used for performing analog calculation and deriving a result.
6. A computer device comprising a memory and a processor, the memory storing a computer program which, when executed by the processor, causes the processor to perform the steps of the plating electrode evolution simulation method according to any one of claims 1 to 4.
7. A computer-readable storage medium storing a computer program which, when executed by a processor, causes the processor to perform the steps of the plating electrode evolution simulation method according to any one of claims 1 to 4.
8. An information data processing terminal, wherein the information data processing terminal is used for carrying the plating electrode evolution simulation system according to claim 5.
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