Electrolyte material screening method and device and electronic equipment

Abstract

The invention discloses an electrolyte material screening method and device and electronic equipment. The method comprises the steps that an electrolyte material screening instruction is received, the electrolyte material screening instruction carries target demand indexes, and the target demand indexes at least comprise a target stability index and a target conductivity index; in response to the electrolyte material screening instruction, determining to-be-selected stability indexes respectively corresponding to the plurality of to-be-selected materials according to the structure parameters respectively corresponding to the plurality of to-be-selected materials; determining a plurality of initial materials of which the to-be-selected stability indexes are greater than the target stability index from the plurality of to-be-selected materials; according to the band gap parameters corresponding to the plurality of initial materials respectively, determining initial conductivity indexes corresponding to the plurality of initial materials respectively; and determining a target material from the plurality of initial materials according to the initial conductivity indexes corresponding to the plurality of initial materials. The technical problem of low screening efficiency due to limitation of conditions such as complex electrolyte structure is solved.

Description

Technical Field

[0001] The present invention relates to the field of data processing, and in particular to an electrolyte material screening method, device and electronic equipment. Background Art

[0002] In related technologies, when traditional screening methods, such as experimental synthesis and characterization, and first-principles calculations, are used to screen solid electrolyte materials, there is a technical problem of low screening efficiency due to limitations such as the complex electrolyte structure.

[0003] To address the above-mentioned problems, no effective solution has been proposed yet. Summary of the invention

[0004] The embodiments of the present invention provide a method, device and electronic device for screening electrolyte materials, so as to at least solve the technical problem of low screening efficiency due to the limitation of conditions such as complex electrolyte structure.

[0005] According to one aspect of an embodiment of the present invention, there is provided an electrolyte material screening method, comprising: receiving an electrolyte material screening instruction, wherein the electrolyte material screening instruction carries a target demand index, and the target demand index comprises at least a target stability index and a target conductivity index; in response to the electrolyte material screening instruction, determining the candidate stability indexes corresponding to the plurality of candidate materials respectively according to the structural parameters corresponding to the plurality of candidate materials respectively; determining, from the plurality of candidate materials, a plurality of initial materials whose candidate stability indexes are greater than the target stability index; determining, based on the band gap parameters corresponding to the plurality of initial materials respectively, the initial conductivity indexes corresponding to the plurality of initial materials respectively; determining, from the plurality of initial materials, a target material based on the initial conductivity indexes corresponding to the plurality of initial materials respectively, wherein the target material is an initial material whose initial conductivity index is greater than the target conductivity index.

[0006] Optionally, determining the selected stability indexes corresponding to the multiple candidate materials respectively based on the structural parameters corresponding to the multiple candidate materials respectively includes: determining the selected chemical formula parameters corresponding to the multiple candidate materials respectively based on the structural parameters corresponding to the multiple candidate materials respectively; determining the selected stability indexes corresponding to the multiple candidate materials respectively based on the selected chemical formula parameters corresponding to the multiple candidate materials respectively.

[0007] Optionally, determining the selected stability indexes corresponding to the multiple candidate materials respectively based on the structural parameters corresponding to the multiple candidate materials respectively includes: determining the spatial structural parameters corresponding to the multiple candidate materials respectively based on the structural parameters corresponding to the multiple candidate materials respectively; determining the selected stability indexes corresponding to the multiple candidate materials respectively based on the spatial structural parameters corresponding to the multiple candidate materials respectively.

[0008] Optionally, before determining the initial conductivity indices corresponding to the multiple initial materials respectively based on the band gap parameters corresponding to the multiple initial materials respectively, the method includes: determining characteristic parameters corresponding to the multiple atomic positions corresponding to the multiple initial materials respectively, wherein the atomic positions are predetermined positions in the corresponding structure of the initial materials; and determining the band gap parameters corresponding to the multiple initial materials respectively based on the characteristic parameters corresponding to the multiple initial materials respectively.

[0009] Optionally, determining the target material based on the initial conductivity indexes respectively corresponding to the multiple initial materials includes: when the characteristic parameters include coordination bond parameters and element category parameters, determining the band gap parameters respectively corresponding to the multiple initial materials based on the coordination bond parameters and element category parameters respectively corresponding to the multiple initial materials.

[0010] Optionally, determining the band gap parameters corresponding to the multiple initial materials respectively based on the characteristic parameters corresponding to the multiple initial materials respectively includes: determining the screening weights corresponding to the multiple characteristic parameters respectively; determining, from the multiple characteristic parameters, a plurality of initial characteristic parameters whose corresponding screening weights are greater than a predetermined weight threshold; determining a correlation index between any two initial characteristic parameters among the multiple initial characteristic parameters to obtain a plurality of correlation indexes; determining target characteristic parameters corresponding to the multiple initial materials respectively based on the plurality of correlation indexes and the plurality of corresponding characteristic parameters respectively; determining the band gap parameters corresponding to the multiple initial materials respectively based on the target characteristic parameters corresponding to the multiple initial materials respectively.

[0011] Optionally, determining the selected stability indexes corresponding to the multiple candidate materials respectively based on the structural parameters corresponding to the multiple candidate materials respectively includes: determining the element radii corresponding to the multiple elements respectively included in the multiple candidate materials; determining the tolerance factors corresponding to the multiple candidate materials respectively based on the element radii corresponding to the multiple elements respectively included, wherein the corresponding tolerance factors characterize the tightness of the corresponding candidate materials structure; determining the selected stability indexes corresponding to the multiple candidate materials respectively based on the tolerance factors corresponding to the multiple candidate materials respectively.

[0012] According to one aspect of an embodiment of the present invention, there is provided an electrolyte material screening device, comprising: a receiving module for receiving an electrolyte material screening instruction, wherein the electrolyte material screening instruction carries a target demand index, and the target demand index includes at least a target stability index and a target conductivity index; a response module for responding to the electrolyte material screening instruction and determining, based on the structural parameters corresponding to the multiple candidate materials, the candidate stability indexes corresponding to the multiple candidate materials; a first determination module for determining, from the multiple candidate materials, a plurality of initial materials whose candidate stability indexes are greater than the target stability index; a second determination module for determining, based on the band gap parameters corresponding to the multiple initial materials, the initial conductivity indexes corresponding to the multiple initial materials; and a third determination module for determining, from the multiple initial materials, a target material based on the initial conductivity indexes corresponding to the multiple initial materials, wherein the target material is an initial material whose initial conductivity index is greater than the target conductivity index.

[0013] According to one aspect of an embodiment of the present invention, there is provided an electronic device, comprising: a processor; and a memory for storing instructions executable by the processor; wherein the processor is configured to execute the instructions to implement any of the above-mentioned electrolyte material screening methods.

[0014] According to one aspect of an embodiment of the present invention, a computer-readable storage medium is provided. When instructions in the computer-readable storage medium are executed by a processor of an electronic device, the electronic device is enabled to execute any of the above-mentioned electrolyte material screening methods.

[0015] In an embodiment of the present invention, an electrolyte material screening instruction is received, wherein the electrolyte material screening instruction carries a target demand index, and the target demand index includes at least: a target stability index and a target conductivity index; in response to the electrolyte material screening instruction, a plurality of candidate stability indexes corresponding to the plurality of candidate materials are determined according to the structural parameters corresponding to the plurality of candidate materials; from the plurality of candidate materials, a plurality of initial materials whose candidate stability index is greater than the target stability index are determined; based on the band gap parameters corresponding to the plurality of initial materials, initial conductivity indexes corresponding to the plurality of initial materials are determined; based on the initial conductivity indexes corresponding to the plurality of initial materials, a target material is determined from the plurality of initial materials, wherein the target material is an initial material whose initial conductivity index is greater than the target conductivity index. By receiving the electrolyte material screening instruction carrying the target demand index, it is helpful to use the target demand index as the electrolyte material screening standard for targeted screening in the future; according to the structural parameters corresponding to the multiple candidate materials, the candidate stability indexes corresponding to the multiple candidate materials are determined, which effectively realizes the quantitative evaluation of the structural stability of the electrolyte material; through preliminary screening, that is, from the multiple candidate materials, multiple initial materials whose candidate stability index is greater than the target stability index are determined, which ensures that the electrolyte materials for subsequent conductive performance evaluation can meet the application requirements in terms of structural stability, thereby helping to avoid further testing of structurally unstable materials in the future and reducing the screening cost; by determining the initial conductive indexes corresponding to the multiple initial materials according to the band gap parameters corresponding to the multiple initial materials, the quantitative evaluation of the conductive performance of the electrolyte material is effectively realized, and by screening out the target material whose initial conductive index is greater than the target conductive index from the multiple initial materials, the rapid screening of the electrolyte material with conductive performance that meets the target demand is realized, thereby solving the technical problem of low screening efficiency due to the limitation of conditions such as complex electrolyte structure. BRIEF DESCRIPTION OF THE DRAWINGS

[0016] The drawings described herein are used to provide a further understanding of the present invention and constitute a part of this application. The exemplary embodiments of the present invention and their descriptions are used to explain the present invention and do not constitute an improper limitation of the present invention. In the drawings:

[0017] Figure 1 is a flow chart of a method for screening electrolyte materials according to an embodiment of the present invention;

[0018] Figure 2 is a flow chart of a method for screening electrolyte materials in an optional embodiment of the present invention;

[0019] Figure 3 4 is a structural block diagram of an electrolyte material screening device according to an embodiment of the present invention. DETAILED DESCRIPTION

[0020] In order to enable those skilled in the art to better understand the scheme of the present invention, the technical scheme in the embodiments of the present invention will be clearly and completely described below in conjunction with the drawings in the embodiments of the present invention. Obviously, the described embodiments are only part of the embodiments of the present invention, not all of the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without creative work should fall within the scope of protection of the present invention.

[0021] It should be noted that the terms "first", "second", etc. in the specification and claims of the present invention and the above-mentioned drawings are used to distinguish similar objects, and are not necessarily used to describe a specific order or sequence. It should be understood that the data used in this way can be interchanged where appropriate, so that the embodiments of the present invention described herein can be implemented in an order other than those illustrated or described herein. In addition, the terms "including" and "having" and any variations thereof are intended to cover non-exclusive inclusions, for example, a process, method, system, product or device that includes a series of steps or units is not necessarily limited to those steps or units that are clearly listed, but may include other steps or units that are not clearly listed or inherent to these processes, methods, products or devices.

[0022] First, some nouns or terms that appear in the description of the embodiments of the present application are subject to the following explanations:

[0023] XGBoost: XGBoost (eXtreme Gradient Boosting) is an ensemble learning algorithm based on gradient boosting. The core of XGBoost is to build multiple decision tree models and combine them to improve the accuracy of prediction. It optimizes by minimizing an objective function that includes the prediction error of the model and the regularization term of the model complexity. XGBoost also supports custom loss functions, so that it can be applied to a variety of machine learning tasks such as classification and regression.

[0024] Materials Project API: Materials Project API is an interface that provides data in the field of materials science and engineering. Materials Project is an open source database and tool set. The API allows users to programmatically access a large amount of data in Materials Project, including information such as the structure, properties, phase diagrams, and synthesis paths of materials.

[0025] F-score: F-score is one of the commonly used evaluation indicators in classification problems. It comprehensively considers the two factors of precision and recall. In classification problems, F-score can evaluate the performance of the model and comprehensively consider the advantages and disadvantages of the model together with other evaluation indicators (such as accuracy, AUC, etc.).

[0026] Example 1

[0027] According to an embodiment of the present invention, an embodiment of an electrolyte material screening method is provided. It should be noted that the steps shown in the flowchart of the accompanying drawings can be executed in a computer system such as a set of computer executable instructions, and although a logical order is shown in the flowchart, in some cases, the steps shown or described can be executed in an order different from that shown here.

[0028] Figure 1 is a flow chart of a method for screening electrolyte materials according to an embodiment of the present invention. Figure 1 As shown, the method comprises the following steps:

[0029] S102, receiving an electrolyte material screening instruction, wherein the electrolyte material screening instruction carries a target demand index, and the target demand index at least includes: a target stability index and a target conductivity index;

[0030] In step S102 provided in the present application, an electrolyte material screening instruction is received.

[0031] Among them, it involves an electrolyte material screening instruction, which is an instruction for initiating electrolyte material screening. The electrolyte material screening instruction carries a target demand index for screening out specific target materials. For example, screening solid electrolyte materials with high ionic conductivity and good chemical stability suitable for lithium-ion batteries, or new garnet structure solid electrolyte materials with a band gap of more than 4eV and a tolerance factor between 0.9 and 1.1.

[0032] Among them, the target demand index is involved. The target demand index is pre-set according to the required electrolyte material and is used to characterize the performance index of the target material. It reflects the applicability and performance requirements of the electrolyte material in a specific application scenario and may include the physical properties and chemical properties of the electrolyte material. The target demand index may include a target stability index and a target conductivity index.

[0033] Among them, a target stability index is involved, which is pre-set according to the required electrolyte material and is used to quantify the stability of the electrolyte material in maintaining its structure and chemical properties under specific environments or conditions. For example, in the screening of solid-state battery electrolyte materials, the target stability index can be a chemical formula parameter, a crystal structure parameter (such as a spatial structure parameter, or a space group), etc.

[0034] Among them, a target conductivity index is involved, which is pre-set according to the required electrolyte material and is used to quantify the conductivity of the electrolyte material. For example, the target conductivity index can be a set ion conductivity threshold or a band gap value.

[0035] By receiving an electrolyte material screening instruction carrying a target demand index, and the target demand index includes at least a target stability index and a target conductivity index, it is helpful to conduct targeted screening based on the target demand index as the electrolyte material screening standard, thereby ensuring that the subsequent screened electrolyte materials can meet the application requirements, improving the targeting and accuracy of the screening, and thus improving the subsequent screening efficiency for the target materials.

[0036] In addition, the setting of the target demand index is not limited to the target stability index and the target conductivity index, but can also include other key performance indicators, such as electrochemical window, ion migration number, thermal stability, etc. The comprehensive consideration of these indexes can more comprehensively evaluate the comprehensive performance of the material and ensure that the selected materials can exhibit excellent electrochemical performance and long-term stability in practical applications.

[0037] S104, in response to the electrolyte material screening instruction, determining the candidate stability indexes corresponding to the plurality of candidate materials respectively according to the structural parameters corresponding to the plurality of candidate materials respectively;

[0038] In step S104 provided in the present application, an electrolyte material screening instruction is responded to, and the candidate stability indexes corresponding to the plurality of candidate materials are determined according to the structural parameters corresponding to the plurality of candidate materials.

[0039] Among them, it involves a candidate material, which is a pre-selected electrolyte material used for screening according to a target demand index.

[0040] Among them, structural parameters are involved, which are parameters used to characterize the structural stability of the selected material. For example, in solid electrolyte materials, the structural parameters may include chemical formula parameters, spatial structure parameters (such as space groups, etc.).

[0041] Among them, a candidate stability index is involved, which is a parameter determined according to the structural parameters of the candidate material and is used to quantify the structural stability of the candidate material.

[0042] It responds to the electrolyte material screening instruction and determines the candidate stability indexes corresponding to the multiple candidate materials according to the structural parameters corresponding to the multiple candidate materials, effectively realizing the quantitative evaluation of the structural stability of the electrolyte material, which helps to avoid further testing of structurally unstable materials in the future and saves resources for screening and analysis, so that structurally stable solid electrolyte materials can be efficiently screened out, ensuring that the screened materials meet the application requirements of solid-state battery electrolytes in structure, and providing a basis for subsequent further screening.

[0043] S106, determining, from a plurality of candidate materials, a plurality of initial materials whose candidate stability index is greater than a target stability index;

[0044] In step S106 provided in the present application, a plurality of initial materials whose to-be-selected stability index is greater than the target stability index are determined.

[0045] Among them, an initial material is involved, which is an electrolyte material obtained from candidate materials through stability screening, and the candidate stability index is greater than the target temperature index.

[0046] Through preliminary screening, that is, multiple initial materials are determined from multiple candidate materials, and the candidate stability index of the multiple initial materials is greater than the target stability index, which ensures that the structural stability of the electrolyte materials for subsequent conductive performance evaluation meets the application requirements, thereby avoiding unnecessary screening of structurally unstable electrolyte materials in the future, reducing screening costs, and improving screening efficiency and accuracy.

[0047] S108, determining initial conductivity indices corresponding to the plurality of initial materials respectively according to the band gap parameters corresponding to the plurality of initial materials respectively;

[0048] In step S108 provided in the present application, initial conductivity indexes corresponding to the plurality of initial materials are determined.

[0049] Among them, the band gap parameter is involved. The band gap parameter is a parameter used to quantify the energy difference between the top of the valence band and the bottom of the conduction band in the energy band structure of the electrolyte material. It can reflect the transition energy level of electrons inside the electrolyte material, thereby affecting the conductivity of the electrolyte material. For example, in the screening of solid electrolyte materials, the band gap parameter of an electrolyte material is 2.5eV, which means that the energy required for electrons to transition from the valence band to the conduction band is 2.5eV.

[0050] Among them, an initial conductivity index is involved, which is determined according to the band gap parameter corresponding to the electrolyte material and is an index used to quantify the conductive performance of the electrolyte material.

[0051] By determining the initial conductivity index corresponding to the multiple initial materials according to the band gap parameters corresponding to the multiple initial materials, the conductivity of the electrolyte material can be clarified, and the quantitative evaluation of the conductivity of the electrolyte material can be effectively realized, which will help to conduct targeted screening based on the initial conductivity index in the future, improve the screening efficiency and accuracy, and ensure that the conductivity corresponding to the screened electrolyte material can meet the target requirements.

[0052] S110, determining a target material from the multiple initial materials according to the initial conductivity indexes respectively corresponding to the multiple initial materials, wherein the target material is an initial material having an initial conductivity index greater than a target conductivity index.

[0053] In step S110 provided in the present application, the target material is determined.

[0054] Among them, a target material is involved, which is an electrolyte material selected from the initial material, and the corresponding structural stability and conductivity can meet the target demand indicators. That is, the selected stability index corresponding to the target material is greater than the target stability index, and the corresponding initial conductivity index is greater than the target conductivity index.

[0055] By screening out a target material whose initial conductivity index is greater than a target conductivity index from multiple initial materials, it is ensured that the obtained electrolyte material not only has a stable structure but also has high conductivity. Screening based on the initial conductivity index can quickly locate the electrolyte material with conductivity that meets the target requirements, making the screening process more accurate and efficient, thereby helping to solve the technical problem of low screening efficiency due to limitations such as complex electrolyte structures.

[0056] Through the above steps S102-S110, an electrolyte material screening instruction is received, wherein the electrolyte material screening instruction carries a target demand index, and the target demand index includes at least: a target stability index and a target conductivity index; in response to the electrolyte material screening instruction, the candidate stability indexes corresponding to the multiple candidate materials are determined according to the structural parameters corresponding to the multiple candidate materials; from the multiple candidate materials, multiple initial materials whose candidate stability index is greater than the target stability index are determined; based on the band gap parameters corresponding to the multiple initial materials, the initial conductivity indexes corresponding to the multiple initial materials are determined; based on the initial conductivity indexes corresponding to the multiple initial materials, a target material is determined from the multiple initial materials, wherein the target material is an initial material whose initial conductivity index is greater than the target conductivity index. By receiving the electrolyte material screening instruction carrying the target demand index, it is helpful to use the target demand index as the electrolyte material screening standard for targeted screening in the future; according to the structural parameters corresponding to the multiple candidate materials, the candidate stability indexes corresponding to the multiple candidate materials are determined, which effectively realizes the quantitative evaluation of the structural stability of the electrolyte material; through preliminary screening, that is, from the multiple candidate materials, multiple initial materials whose candidate stability index is greater than the target stability index are determined, which ensures that the electrolyte materials for subsequent conductive performance evaluation can meet the application requirements in terms of structural stability, thereby helping to avoid further testing of structurally unstable materials in the future and reducing the screening cost; by determining the initial conductive indexes corresponding to the multiple initial materials according to the band gap parameters corresponding to the multiple initial materials, the quantitative evaluation of the conductive performance of the electrolyte material is effectively realized, and by screening out the target material whose initial conductive index is greater than the target conductive index from the multiple initial materials, the rapid screening of the electrolyte material with conductive performance that meets the target demand is realized, thereby solving the technical problem of low screening efficiency due to the limitation of conditions such as complex electrolyte structure.

[0057] As an optional embodiment, based on the structural parameters corresponding to the multiple candidate materials, the selected stability indexes corresponding to the multiple candidate materials are determined, including: based on the structural parameters corresponding to the multiple candidate materials, the selected chemical formula parameters corresponding to the multiple candidate materials are determined; based on the selected chemical formula parameters corresponding to the multiple candidate materials, the selected stability indexes corresponding to the multiple candidate materials are determined.

[0058] In this embodiment, specific steps of determining the candidate stability indexes corresponding to the plurality of candidate materials respectively according to the structural parameters corresponding to the plurality of candidate materials respectively are described.

[0059] Among them, the candidate chemical formula parameters are involved, which are parameters used to represent the material composition of the electrolyte material. The candidate chemical formula parameters include chemical formula, element type, atomic number ratio of elements, etc. The candidate chemical formula parameters can reflect the structural stability of the electrolyte material from the perspective of chemical composition.

[0060] In the steps involved in this embodiment, first, the candidate chemical formula parameters corresponding to the multiple candidate materials are determined through the structural parameters corresponding to the multiple candidate materials, and then the candidate stability indexes corresponding to the multiple candidate materials are determined according to the candidate chemical formula parameters corresponding to the multiple candidate materials.

[0061] By using the structural parameters corresponding to multiple candidate materials, the candidate chemical formula parameters corresponding to multiple candidate materials are determined, which effectively clarifies the structural stability characteristics of the electrolyte material characterized by the chemical composition. Therefore, according to the candidate chemical formula parameters corresponding to the multiple candidate materials, the candidate stability indexes corresponding to the multiple candidate materials can be accurately determined. Therefore, according to the candidate stability indexes corresponding to the chemical formula parameters, efficient and accurate screening can be carried out, thereby ensuring that the subsequently screened electrolyte materials can meet the target requirements in terms of chemical composition while improving the efficiency of electrolyte screening.

[0062] As an optional embodiment, based on the structural parameters corresponding to the multiple candidate materials, the selected stability indexes corresponding to the multiple candidate materials are determined, including: based on the structural parameters corresponding to the multiple candidate materials, the spatial structural parameters corresponding to the multiple candidate materials are determined; based on the spatial structural parameters corresponding to the multiple candidate materials, the selected stability indexes corresponding to the multiple candidate materials are determined.

[0063] In this embodiment, specific steps of determining the candidate stability indexes corresponding to the plurality of candidate materials respectively according to the structural parameters corresponding to the plurality of candidate materials respectively are described.

[0064] Among them, a spatial structure parameter is involved, which is a parameter used to characterize the spatial structure of the electrolyte material. The spatial structure parameter can reflect the spatial structure characteristics of the electrolyte material, and then reflect the stability of the electrolyte material. For example, the spatial structure parameter may include a space group, through which the symmetry and arrangement of the crystal can be reflected, and then the stability performance of the electrolyte material corresponding to the crystal can be reflected.

[0065] In the steps involved in this embodiment, first, spatial structural parameters corresponding to the multiple candidate materials are determined according to the structural parameters corresponding to the multiple candidate materials, and then, the selected stability indexes corresponding to the multiple candidate materials are determined according to the spatial structural parameters corresponding to the multiple candidate materials.

[0066] By determining the spatial structural parameters corresponding to the multiple candidate materials according to the structural parameters respectively corresponding to the multiple candidate materials, the structural stability characteristics of the electrolyte material characterized by the spatial structure are effectively clarified, so that according to the spatial structural parameters respectively corresponding to the multiple candidate materials, the candidate stability indexes respectively corresponding to the multiple candidate materials are accurately determined, so that the stability of the electrolyte material can be accurately reflected according to the candidate stability index corresponding to the spatial structural parameters, and a screening basis is provided for the subsequent screening of electrolyte materials, thereby ensuring that the subsequent screened electrolyte materials can meet the target requirements in terms of spatial structure while improving the efficiency of electrolyte screening.

[0067] As an optional embodiment, before determining the initial conductivity indices corresponding to the multiple initial materials respectively based on the multiple band gap parameters corresponding to the multiple initial materials respectively, the method includes: determining the characteristic parameters corresponding to the multiple atomic positions corresponding to the multiple initial materials respectively, wherein the atomic positions are predetermined positions in the corresponding structures of the initial materials; and determining the band gap parameters corresponding to the multiple initial materials respectively based on the characteristic parameters corresponding to the multiple initial materials respectively.

[0068] In this embodiment, the specific steps before determining the initial conductivity indexes corresponding to the plurality of initial materials respectively according to the plurality of band gap parameters corresponding to the plurality of initial materials respectively are described.

[0069] Among them, the atomic position is involved, which is the specific position of each element atom in the structure of the electrolyte material. For example, for A3B2C3X12 type materials, the atomic position can be divided into A position, B position, C position and X position. The types and arrangements of atoms at these positions have a direct impact on the electrochemical performance and structural stability of the electrolyte material.

[0070] Among them, characteristic parameters are involved. The characteristic parameters are parameters used to characterize the characteristics of electrolyte materials. The characteristic parameters may include chemical characteristics and physical characteristics, which can reflect the physical and chemical characteristics of electrolyte materials. For example, in the screening of solid electrolyte materials, the characteristic parameters may include the atomic number of the elements at the corresponding position, polarizability, covalent bond length, van der Waals radius, first ionization energy, number of valence electrons and electronegativity, etc. By obtaining the characteristic parameters, the correlation between the constituent elements of the electrolyte material and its corresponding performance can be determined.

[0071] In the steps involved in this embodiment, before determining the initial conductivity indexes corresponding to the multiple initial materials, the characteristic parameters corresponding to the multiple atomic positions corresponding to the multiple initial materials are first determined, and then the band gap parameters corresponding to the multiple initial materials are determined based on the characteristic parameters corresponding to the multiple initial materials.

[0072] By determining the characteristic parameters corresponding to multiple atomic positions corresponding to multiple initial materials, a comprehensive and accurate characterization of the electrolyte material characteristics can be achieved, thereby achieving accurate prediction of the band gap parameters corresponding to multiple initial materials, thereby ensuring that the screened electrolyte materials can meet the target requirements and improving the accuracy and efficiency of electrolyte screening.

[0073] As an optional embodiment, the target material is determined based on the initial conductivity indexes corresponding to the multiple initial materials, including: when the characteristic parameters include coordination bond parameters and element category parameters, the band gap parameters corresponding to the multiple initial materials are determined based on the coordination bond parameters and element category parameters corresponding to the multiple initial materials.

[0074] In this embodiment, specific steps of determining a target material according to initial conductivity indexes corresponding to a plurality of initial materials are described.

[0075] Among them, the coordination bond parameters are involved, which are the property parameters used to characterize the coordination bonds formed between element atoms and surrounding atoms in electrolyte materials. In solid electrolyte materials, different element atoms occupy different positions, such as the A position, B position, C position and X position in the garnet structure, and the coordination bond characteristics between the element atoms at each position and the surrounding atoms are different. Coordination bond parameters include but are not limited to coordination number, bond length, bond angle and bond energy.

[0076] Among them, the element category parameter is involved. The element category parameter is a parameter used to characterize the element category in the electrolyte material. Different element categories have different corresponding characteristics, which in turn affect the performance of the electrolyte material.

[0077] In the steps involved in this embodiment, when the characteristic parameters include coordination bond parameters and element category parameters, band gap parameters corresponding to the multiple initial materials are determined based on the coordination bond parameters and element category parameters corresponding to the multiple initial materials.

[0078] Through the above steps, when the characteristic parameters include coordination bond parameters and element category parameters, a comprehensive evaluation of the coordination number, bond length, bond angle, bond energy, and element category of the electrolyte material is achieved, which helps to accurately predict the band gap parameters corresponding to the electrolyte material, thereby improving the accuracy of the prediction of the band gap parameters of the electrolyte material. In addition, by predicting the band gap parameters through characteristic parameters including coordination bond parameters and element category parameters, subsequent verification of electrolyte materials with poor performance can be avoided, thereby reducing R&D costs and reducing waste of resources.

[0079] As an optional embodiment, band gap parameters corresponding to the multiple initial materials are determined based on characteristic parameters corresponding to the multiple initial materials, including: determining screening weights corresponding to the multiple characteristic parameters; determining, from the multiple characteristic parameters, multiple initial characteristic parameters whose corresponding screening weights are greater than a predetermined weight threshold; determining a correlation index between any two of the multiple initial characteristic parameters to obtain multiple correlation indexes; determining target characteristic parameters corresponding to the multiple initial materials based on the multiple correlation indexes and the multiple corresponding characteristic parameters; and determining band gap parameters corresponding to the multiple initial materials based on the target characteristic parameters corresponding to the multiple initial materials.

[0080] In this embodiment, specific steps of determining initial conductivity indexes corresponding to a plurality of initial materials respectively according to a plurality of characteristic parameters corresponding to the plurality of initial materials respectively are described.

[0081] Among them, a screening weight is involved, which is used to represent the relative importance or contribution of the characteristic parameter to the prediction of the band gap parameter. The screening weight can be determined by a characteristic screening model, for example, using an XGBoost model to determine the corresponding screening weight.

[0082] Among them, a predetermined weight threshold is involved, which is a pre-set value used to describe the importance of the predicted band gap parameter. The predetermined weight threshold is used to distinguish which characteristic parameters have a significant impact on the predicted band gap parameter and which characteristics can be ignored.

[0083] Among them, an initial feature parameter is involved, and the initial feature parameter is a feature parameter whose screening weight is greater than a predetermined weight threshold.

[0084] Among them, a correlation index is involved, which is an index used to describe the correlation between two feature parameters. For example, a correlation coefficient can be used to represent the correlation index between two feature parameters. By determining the correlation index, it can be determined which feature parameters have redundancy or multicollinearity.

[0085] Among them, the target characteristic parameters are involved, and the target characteristic parameters are the characteristic parameters used to predict the band gap parameters that are finally determined after screening weights and related index analysis.

[0086] In the steps involved in this embodiment, first, screening weights corresponding to a plurality of characteristic parameters are determined, then, a plurality of initial characteristic parameters whose corresponding screening weights are greater than a predetermined weight threshold are determined from the plurality of characteristic parameters, then, the correlation index between any two of the plurality of initial characteristic parameters is analyzed to obtain a plurality of correlation indexes, and finally, based on the plurality of correlation indexes and the plurality of corresponding characteristic parameters, target characteristic parameters corresponding to the plurality of initial materials are determined, and then, based on the plurality of initial materials corresponding to the target characteristic parameters, the band gap parameters corresponding to the plurality of initial materials are determined.

[0087] By setting a predetermined weight threshold, we can quickly and accurately distinguish which characteristic parameters have a significant impact on the predicted band gap parameters and which characteristics can be ignored, and screen out the initial characteristic parameters whose corresponding screening weights are greater than the predetermined weight threshold. By determining the correlation index, we can analyze which characteristic parameters have redundancy or multicollinearity, thereby determining the target characteristic parameters for predicting the band gap parameters. This helps to focus on the most relevant and effective characteristic parameters for prediction when predicting the band gap parameters, thereby improving the accuracy of the prediction and reducing unnecessary waste of computing resources.

[0088] As an optional embodiment, based on the structural parameters corresponding to the multiple materials, the selected stability indexes corresponding to the multiple materials are determined, including: determining the element radii corresponding to the multiple elements respectively included in the multiple materials; determining the tolerance factors corresponding to the multiple materials according to the element radii corresponding to the multiple elements respectively included, wherein the corresponding tolerance factors characterize the tightness of the corresponding materials structure; determining the selected stability indexes corresponding to the multiple materials according to the tolerance factors corresponding to the multiple materials.

[0089] In this embodiment, specific steps of determining the candidate stability indexes corresponding to the plurality of candidate materials respectively according to the structural parameters corresponding to the plurality of candidate materials respectively are described.

[0090] Among them, the element radius is involved, which represents the radius of the element atom in the crystal structure of the electrolyte material. In solid electrolyte materials, the element radius not only affects the compactness of the crystal, but also interacts with the chemical properties of the electrolyte material (such as electronegativity and electron affinity), thereby affecting the performance of the electrolyte material. For example, in a solid electrolyte with a garnet structure, the radius of elements such as lithium (Li), lanthanum (La), and zirconium (Zr) has a direct impact on the ionic conductivity of the material.

[0091] Among them, the tolerance factor is involved, which is a quantitative indicator for evaluating the structural stability of crystal materials. This tolerance factor is usually used in specific types of crystal structures (such as perovskite structure and garnet structure) and is determined by comparing the ratio of different atomic radii in the material structure. The calculation of the tolerance factor can reveal the geometric compatibility of the crystal structure and the tightness of the atomic arrangement, thereby predicting the structural stability of the material. For example, if the tolerance factor is between 0.9 and 1.1, it can be considered that the electrolyte material structure is stable, the atomic spacing and arrangement are relatively stable, and it is not easy to undergo structural phase change or degradation.

[0092] In the steps involved in this embodiment, first, the element radii corresponding to the multiple elements included in the multiple candidate materials are respectively determined, and then, according to the element radii corresponding to the multiple elements in each candidate material, the tolerance factors corresponding to the multiple candidate materials are determined, wherein the corresponding tolerance factors characterize the tightness of the corresponding candidate material structure, and finally, according to the tolerance factors corresponding to the multiple candidate materials, the candidate stability indexes corresponding to the multiple candidate materials are determined.

[0093] Through the above steps, by determining the element radius corresponding to multiple elements, a data basis is provided for the subsequent calculation of the tolerance factor. According to the element radius corresponding to multiple elements in each candidate material, the tolerance factors corresponding to the multiple candidate materials are determined. This can achieve quantitative evaluation of the structural compactness and geometric stability of specific electrolyte materials such as perovskite and garnet, simplify the evaluation process of structural stability, and thus help to quickly identify structurally stable electrolyte materials.

[0094] Based on the above embodiments and optional embodiments, an optional implementation is provided, which is described in detail below.

[0095] In related technologies, when traditional screening methods, such as experimental synthesis and characterization, and first-principles calculations, are used to screen solid electrolyte materials, there is a technical problem of low screening efficiency due to limitations such as complex electrolyte structures.

[0096] To address the above-mentioned problems, no effective solution has been proposed yet.

[0097] In view of this, an optional embodiment of the present invention provides an electrolyte material screening method, which can also be called a garnet-type inorganic solid electrolyte material screening method for solid-state lithium batteries based on high-throughput screening technology, which can effectively solve the technical problem of being unable to efficiently and accurately extract bill information when extracting bill information.

[0098] Figure 2 is a flow chart of the electrolyte material screening method in an optional embodiment of the present invention, such as Figure 2As shown, a detailed description is given below.

[0099] S1: Collect data from open source databases and establish a database, including the set of materials to be tested and the chemical expression, band gap, coordination environment, crystal structure, space group and other information of any material to be tested;

[0100] S2: Chemical formula (same as the above-mentioned parameters for the selected chemical formula) screening: A3B2C3X12 type materials (same as the above-mentioned target stability index) are obtained from the set of materials to be tested, and the material set S1 is obtained;

[0101] For example, use Python to connect to the Materials Project API port to collect materials with the chemical formula of A3B2C3X12, as well as the chemical expression, band gap, coordination environment, crystal structure, space group and other information of each material, and output them to collection S1.

[0102] S3: Screening of crystal structure (same as the above spatial structure parameters): From the material set S1, a structure with a space group of Ia(-3)d (same as the above selected stability index) is obtained to obtain the material set S2;

[0103] Through steps S2 and S3, it is achieved that based on the structural parameters corresponding to the multiple candidate materials, the candidate chemical formula parameters and spatial structure parameters corresponding to the multiple candidate materials are determined; and based on the candidate chemical formula parameters and spatial structure parameters corresponding to the multiple candidate materials, the candidate stability indexes corresponding to the multiple candidate materials are determined.

[0104] S4: According to the characteristics of the garnet structure, the atomic sites of the material (the same as the above atomic positions) are divided into four sites: A position, B position, C position and X position; the coordination information corresponding to each position is 8-coordination, 6-coordination, 4-coordination and 4-coordination, and the element types of the four positions of all materials in the set S2 are counted (the same as the above element category parameters);

[0105] S5: Count the corresponding characteristic parameters of the S2 material set according to the chemical formula, including the atomic number, polarizability, covalent bond length, van der Waals radius, first ionization energy, number of valence electrons and electronegativity of the elements at the corresponding positions, and establish database T1;

[0106] S6: For database T1, establish an XGBoost classification model and convert the band gap E g(same as the above bandgap parameter) The material label of less than 0.5eV is 0, otherwise it is 1 (same as the above initial conductivity index); use XGBoost to screen features and use F-score to evaluate the importance of each feature (same as the above screening weight), select features with F-score values ​​above 50 (same as the above predetermined weight threshold) (same as the above initial feature parameters), and then calculate the Pearson correlation between these 16 features (same as the above correlation index), adjust the parameters to ensure that the correlation between most features is within 0.2, indicating that these 16 features (same as the above target feature parameters) are non-redundant, which can help improve the robustness of subsequent models; the accuracy of the model is evaluated by the ten-fold cross validation method, see Table 1 and Table 2 for details, where Table 1 is the parameters of the XGBoost classification model, and Table 2 is the evaluation results of the XGBoost classification model;

[0107] S7: Screen the database T1, retain the material data with a band gap (same as the above band gap parameters) above 0.5 eV, and establish an XGBoost regression model. The method is similar to step S6, and the accuracy of the model is evaluated using MSE and R2. For details, see Table 3 and Table 4, where Table 3 is the parameters of the XGBoost regression model, and Table 4 is the evaluation results of the XGBoost regression model;

[0108] Table 1

[0109] hyper-parameters XGB-C n_estinators 400 learning_rate 0.07 subsample 0.8 colsample_bytree 0.6 max_depth 2

[0110] Table 2

[0111]

[0112] Table 3

[0113] hyper-parameters XGB-C n_estinators 600 learning_rate 0.077 subsample 0.79 colsample_bytree 0.61 max_depth 6

[0114] Table 4

[0115]

[0116] S8: receiving an electrolyte material screening instruction, wherein the electrolyte material screening instruction carries a target demand index, and the target demand index includes at least a target stability index and a target conductivity index; in response to the electrolyte material screening instruction, determining the candidate stability indexes corresponding to the plurality of candidate materials respectively according to the structural parameters corresponding to the plurality of candidate materials respectively;

[0117] Specifically, in response to the electrolyte material screening instruction, determining the candidate stability indexes corresponding to the plurality of candidate materials respectively according to the structural parameters corresponding to the plurality of candidate materials respectively further includes:

[0118] Determine the element radii corresponding to the multiple elements respectively included in the multiple materials to be selected; determine the tolerance factors corresponding to the multiple materials to be selected according to the element radii corresponding to the multiple elements respectively included, wherein the corresponding tolerance factors represent the compactness of the corresponding materials to be selected;

[0119] According to the tolerance factors respectively corresponding to the multiple candidate materials, the candidate stability indexes respectively corresponding to the multiple candidate materials are determined.

[0120] For example, the order of the elements at each position in step S4 is disrupted, a new chemical formula is randomly generated, and a material set U1 (same as the above-mentioned multiple candidate materials) is obtained; the element radius of each material in U1 is counted, the tolerance factor is calculated, and the tolerance factor T is retained. f For materials within 0.9-1.1, the new set is U2;

[0121] Tolerance factor T f The calculation formula is as follows:

[0122]

[0123] Among them, T f Represents the tolerance factor, R A , R B , R C , R X Respectively represent the element radius corresponding to position A, position B, position C and position X.

[0124] S9: Create a database W1 based on the material set U2 according to step S5;

[0125] S10: Use the trained XGBoost classification model to train and classify the band gap values ​​of the materials in the database W1; retain the materials with a band gap prediction of 1 to obtain a new database W2;

[0126] S11: Use the trained XGBoost regression model to predict the band gap values ​​of the materials in the database W2; based on the band gap values, further retain materials with a band gap greater than 4eV (same as the above target conductivity index) to obtain a material set U3;

[0127] S12: Based on the elemental analysis in U3, further screen the materials according to the difficulty of synthesis, structural stability, etc., to obtain the most likely and best new garnet-type solid electrolyte candidate material (same as the above target material).

[0128] The XGBoost algorithm is an optimized version of the gradient boosting decision tree (GBDT) algorithm. It also constructs a series of weak learners (CART regression trees) through iteration, but in each iteration, it optimizes the objective function more accurately, including regularization terms, and introduces a gain concept for each split point, so that the algorithm can find the optimal split point to minimize the objective function value.

[0129] For a dataset with n rows and m dimensions, the XGBoost model can be expressed as:

[0130]

[0131] in, represents the total score, f k represents the kth tree, x i represents the i-th sample, f k (x i ) represents the score of the i-th sample in the k-th tree, F = {f(x) = w q(x)}(q:R m →{1,2,...,T},w∈R T ) is a set of CART decision tree structures, R m represents an m-dimensional real number set, R T represents a T-dimensional real number set, q is the tree structure of samples mapped to leaf nodes, T is the number of leaf nodes, and w is the real number fraction of leaf nodes. When building an XGBoost model, it is necessary to find the optimal parameters based on the principle of minimizing the objective function to establish the optimal model.

[0132] Through the above optional implementation, at least the following beneficial effects can be achieved:

[0133] (1) Compared with the related art, the present invention, by receiving an electrolyte material screening instruction carrying a target demand index, helps to conduct targeted screening with the target demand index as the electrolyte material screening standard in the subsequent process; determines the corresponding candidate stability index according to the structural parameters corresponding to the multiple candidate materials, and effectively realizes the quantitative evaluation of the structural stability of the electrolyte material; through preliminary screening, that is, from the multiple candidate materials, determines a plurality of initial materials whose candidate stability index is greater than the target stability index, thereby ensuring that the electrolyte materials for subsequent conductivity evaluation can meet the application requirements in terms of structural stability, thereby helping to avoid further testing of structurally unstable materials in the subsequent process and reducing the screening cost; by determining the initial conductivity index corresponding to the multiple initial materials according to the band gap parameters corresponding to the multiple initial materials, the quantitative evaluation of the conductivity of the electrolyte material is effectively realized, and by screening out the target material whose initial conductivity index is greater than the target conductivity index from the multiple initial materials, the rapid screening of the electrolyte material with the conductivity that meets the target demand is realized, thereby solving the technical problem of low screening efficiency due to the limitation of conditions such as the complex electrolyte structure.

[0134] (2) Compared with the related art, the present invention determines the candidate chemical formula parameters corresponding to multiple candidate materials respectively through the structural parameters corresponding to multiple candidate materials, effectively clarifying the structural stability characteristics characterized by the chemical composition of the electrolyte material, so as to accurately determine the candidate stability indexes corresponding to multiple candidate materials according to the candidate chemical formula parameters corresponding to the multiple candidate materials, so as to efficiently and accurately screen according to the candidate stability indexes corresponding to the chemical formula parameters, thereby ensuring that the electrolyte materials screened subsequently meet the target requirements in terms of chemical composition while improving the efficiency of electrolyte screening.

[0135] (3) Compared with the related art, the present invention determines the spatial structural parameters corresponding to the multiple candidate materials according to the structural parameters corresponding to the multiple candidate materials, effectively clarifies the structural stability characteristics of the electrolyte material characterized by the spatial structure, and thus realizes the accurate determination of the candidate stability index corresponding to the multiple candidate materials according to the spatial structural parameters corresponding to the multiple candidate materials, so that the stability of the electrolyte material can be accurately reflected according to the candidate stability index corresponding to the spatial structural parameter, and provides a screening basis for the subsequent screening of the electrolyte material, thereby ensuring that the electrolyte material screened subsequently can meet the target requirements in terms of spatial structure while improving the efficiency of electrolyte screening.

[0136] (4) Compared with the related technologies, the present invention utilizes high-throughput screening technology and deep learning algorithms, and sets a series of screening conditions based on the correlation between material composition, crystal structure, and material properties to achieve the technical effect of battery material screening; it has the technical effect of low cost, high efficiency, precision, and strong usability.

[0137] (5) Compared with the related art, the present invention can quickly and accurately identify the characteristic parameters that play a key role in predicting the band gap parameters by setting a predetermined weight threshold, and screen out the initial characteristic parameters whose corresponding screening weights are greater than the predetermined weight threshold. By determining the correlation index, it can be analyzed which characteristic parameters have redundancy or multicollinearity, thereby determining the target characteristic parameters for predicting the band gap parameters, which helps to focus on the most relevant and effective characteristic parameters for prediction when predicting the band gap parameters, thereby improving the accuracy of the prediction and reducing unnecessary waste of computing resources.

[0138] (6) Compared with the related art, the present invention provides a data basis for the subsequent calculation of tolerance factors by determining the element radius corresponding to multiple elements. According to the element radius corresponding to multiple elements in each candidate material, the tolerance factors corresponding to the multiple candidate materials are determined. This can realize the quantitative evaluation of the structural compactness and geometric stability of specific electrolyte materials such as perovskite and garnet, simplify the evaluation process of structural stability, and thus help to quickly identify structurally stable electrolyte materials.

[0139] It should be noted that, for the above-mentioned method embodiments, for the sake of simplicity, they are all described as a series of action combinations, but those skilled in the art should know that the present invention is not limited by the described action sequence, because according to the present invention, certain steps can be performed in other sequences or simultaneously. Secondly, those skilled in the art should also know that the embodiments described in the specification are all preferred embodiments, and the actions and modules involved are not necessarily required by the present invention.

[0140] Through the description of the above implementation methods, those skilled in the art can clearly understand that the method according to the above embodiment can be implemented by means of software plus a necessary general hardware platform, and of course can also be implemented by hardware, but in many cases the former is a better implementation method. Based on such an understanding, the technical solution of the present invention is essentially or the part that contributes to the prior art can be embodied in the form of a software product, which is stored in a storage medium (such as ROM / RAM, a magnetic disk, or an optical disk), and includes a number of instructions for a terminal device (which can be a mobile phone, a computer, a server, or a network device, etc.) to execute the methods of various embodiments of the present invention.

[0141] Example 2

[0142] According to an embodiment of the present invention, a device for implementing the above-mentioned electrolyte material screening method is also provided. Figure 3 is a structural block diagram of an electrolyte material screening device according to an embodiment of the present invention. Figure 3 As shown, the device includes: a receiving module 302, a responding module 304, a first determining module 306, a second determining module 308 and a third determining module 310. The device is described in detail below.

[0143] A receiving module 302 is used to receive an electrolyte material screening instruction, wherein the electrolyte material screening instruction carries a target demand index, and the target demand index includes at least: a target stability index and a target conductivity index; a response module 304 is connected to the above-mentioned receiving module 302, and is used to respond to the electrolyte material screening instruction, and determine the candidate stability indexes corresponding to multiple candidate materials respectively according to the structural parameters corresponding to the multiple candidate materials respectively; a first determination module 306 is connected to the above-mentioned response module 304, and is used to determine, from the multiple candidate materials, multiple initial materials whose candidate stability index is greater than the target stability index; a second determination module 308 is connected to the above-mentioned first determination module 306, and is used to determine the initial conductivity indexes corresponding to the multiple initial materials respectively according to the band gap parameters corresponding to the multiple initial materials respectively; a third determination module 310 is connected to the above-mentioned second determination module 308, and is used to determine the target material from the multiple initial materials according to the initial conductivity indexes corresponding to the multiple initial materials respectively, wherein the target material is the initial material whose initial conductivity index is greater than the target conductivity index.

[0144] It should be noted here that the above-mentioned receiving module 302, response module 304, first determination module 306, second determination module 308 and third determination module 310 correspond to steps S102 to S110 in implementing the electrolyte material screening method, and the examples and application scenarios implemented by the multiple modules are the same as the corresponding steps, but are not limited to the contents disclosed in the above-mentioned Example 1.

[0145] Example 3

[0146] According to another aspect of an embodiment of the present invention, there is also provided an electronic device, comprising: a processor; and a memory for storing instructions executable by the processor, wherein the processor is configured to execute the instructions to implement any of the above-mentioned electrolyte material screening methods.

[0147] Example 4

[0148] According to another aspect of an embodiment of the present invention, a computer-readable storage medium is provided. When instructions in the computer-readable storage medium are executed by a processor of an electronic device, the electronic device is enabled to execute any of the above-mentioned electrolyte material screening methods.

[0149] The serial numbers of the above embodiments of the present invention are only for description and do not represent the advantages or disadvantages of the embodiments.

[0150] In the above embodiments of the present invention, the description of each embodiment has its own emphasis. For parts that are not described in detail in a certain embodiment, reference can be made to the relevant descriptions of other embodiments.

[0151] In the several embodiments provided in this application, it should be understood that the disclosed technical content can be implemented in other ways. Among them, the device embodiments described above are only schematic. For example, the division of the units can be a logical function division. There may be other division methods in actual implementation. For example, multiple units or components can be combined or integrated into another system, or some features can be ignored or not executed. Another point is that the mutual coupling or direct coupling or communication connection shown or discussed can be through some interfaces, indirect coupling or communication connection of units or modules, which can be electrical or other forms.

[0152] The units described as separate components may or may not be physically separated, and the components shown as units may or may not be physical units, that is, they may be located in one place or distributed on multiple units. Some or all of the units may be selected according to actual needs to achieve the purpose of the present embodiment.

[0153] In addition, each functional unit in each embodiment of the present invention may be integrated into one processing unit, or each unit may exist physically separately, or two or more units may be integrated into one unit. The above-mentioned integrated unit may be implemented in the form of hardware or in the form of software functional units.

[0154] If the integrated unit is implemented in the form of a software functional unit and sold or used as an independent product, it can be stored in a computer-readable storage medium. Based on this understanding, the technical solution of the present invention, in essence, or the part that contributes to the prior art, or all or part of the technical solution can be embodied in the form of a software product, and the computer software product is stored in a storage medium, including a number of instructions for a computer device (which can be a personal computer, a server or a network device, etc.) to perform all or part of the steps of the method described in each embodiment of the present invention. The aforementioned storage medium includes: U disk, read-only memory (ROM, Read-Only Memory), random access memory (RAM, Random Access Memory), mobile hard disk, magnetic disk or optical disk and other media that can store program codes.

[0155] The above is only a preferred embodiment of the present invention. It should be pointed out that for ordinary technicians in this technical field, several improvements and modifications can be made without departing from the principle of the present invention. These improvements and modifications should also be regarded as the scope of protection of the present invention.

Claims

1. A method for screening electrolyte materials, characterized in that: include: Receiving an electrolyte material screening instruction, wherein the electrolyte material screening instruction carries a target demand index, and the target demand index at least includes: a target stability index and a target conductivity index; In response to the electrolyte material screening instruction, determining the candidate stability indexes corresponding to the plurality of candidate materials respectively according to the structural parameters corresponding to the plurality of candidate materials respectively; From the plurality of candidate materials, determining a plurality of initial materials whose candidate stability index is greater than a target stability index; Determining initial conductivity indices corresponding to the plurality of initial materials respectively according to the band gap parameters corresponding to the plurality of initial materials respectively; According to the initial conductivity indexes respectively corresponding to the multiple initial materials, a target material is determined from the multiple initial materials, wherein the target material is an initial material whose initial conductivity index is greater than a target conductivity index.

2. The method according to claim 1, characterized in that The step of determining the candidate stability indexes corresponding to the plurality of candidate materials respectively according to the structural parameters corresponding to the plurality of candidate materials respectively comprises: Determining the candidate chemical formula parameters corresponding to the plurality of candidate materials respectively according to the structural parameters corresponding to the plurality of candidate materials respectively; According to the candidate chemical formula parameters respectively corresponding to the plurality of candidate materials, the candidate stability indexes respectively corresponding to the plurality of candidate materials are determined.

3. The method according to claim 1, characterized in that The step of determining the candidate stability indexes corresponding to the plurality of candidate materials respectively according to the structural parameters corresponding to the plurality of candidate materials respectively comprises: Determining the spatial structural parameters corresponding to the plurality of candidate materials respectively according to the structural parameters corresponding to the plurality of candidate materials respectively; According to the spatial structure parameters respectively corresponding to the plurality of candidate materials, the candidate stability indexes respectively corresponding to the plurality of candidate materials are determined.

4. The method according to claim 1, characterized in that Before determining the initial conductivity indexes corresponding to the plurality of initial materials respectively according to the band gap parameters corresponding to the plurality of initial materials respectively, the method includes: Determining characteristic parameters corresponding to a plurality of atomic positions corresponding to the plurality of initial materials, wherein the atomic positions are predetermined positions in the corresponding structures of the initial materials; The band gap parameters respectively corresponding to the plurality of initial materials are determined according to the characteristic parameters respectively corresponding to the plurality of initial materials.

5. The method according to claim 4, characterized in that The determining of the band gap parameters respectively corresponding to the plurality of initial materials according to the characteristic parameters respectively corresponding to the plurality of initial materials comprises: In the case where the characteristic parameters include coordination bond parameters and element category parameters, the band gap parameters corresponding to the plurality of initial materials are determined according to the coordination bond parameters and element category parameters corresponding to the plurality of initial materials.

6. The method according to claim 4, characterized in that The determining of the band gap parameters respectively corresponding to the plurality of initial materials according to the characteristic parameters respectively corresponding to the plurality of initial materials comprises: Determine the screening weights corresponding to the multiple characteristic parameters respectively; From the plurality of characteristic parameters, determining a plurality of initial characteristic parameters whose corresponding screening weights are greater than a predetermined weight threshold; Determine a correlation index between any two of the multiple initial characteristic parameters to obtain multiple correlation indexes; Determining target characteristic parameters corresponding to the plurality of initial materials respectively according to the plurality of correlation indexes and the plurality of characteristic parameters respectively corresponding to the plurality of initial materials; According to the target characteristic parameters respectively corresponding to the plurality of initial materials, the band gap parameters respectively corresponding to the plurality of initial materials are determined.

7. The method according to any one of claims 1 to 6, characterized in that: The step of determining the candidate stability indexes corresponding to the plurality of candidate materials respectively according to the structural parameters corresponding to the plurality of candidate materials respectively comprises: Determine element radii corresponding to a plurality of elements respectively included in the plurality of candidate materials; Determining tolerance factors corresponding to the plurality of selected materials respectively according to the element radii corresponding to the plurality of elements respectively included, wherein the corresponding tolerance factors represent the compactness of the corresponding structure of the selected materials; According to the tolerance factors respectively corresponding to the plurality of candidate materials, the candidate stability indexes respectively corresponding to the plurality of candidate materials are determined.

8. An electrolyte material screening device, characterized in that: include: A receiving module, configured to receive an electrolyte material screening instruction, wherein the electrolyte material screening instruction carries a target demand index, and the target demand index at least includes: a target stability index and a target conductivity index; A response module, configured to respond to the electrolyte material screening instruction and determine the candidate stability indexes corresponding to the plurality of candidate materials respectively according to the structural parameters corresponding to the plurality of candidate materials respectively; A first determination module is used to determine, from the plurality of candidate materials, a plurality of initial materials whose candidate stability index is greater than a target stability index; A second determination module, configured to determine initial conductivity indices corresponding to the plurality of initial materials respectively according to band gap parameters corresponding to the plurality of initial materials respectively; The third determination module is used to determine a target material from the multiple initial materials according to the initial conductivity indexes respectively corresponding to the multiple initial materials, wherein the target material is an initial material whose initial conductivity index is greater than a target conductivity index.

9. An electronic device, characterized in that: include: processor; a memory for storing instructions executable by the processor; Wherein, the processor is configured to execute the instructions to implement the electrolyte material screening method according to any one of claims 1 to 7.

10. A computer-readable storage medium, characterized in that: When the instructions in the computer-readable storage medium are executed by a processor of an electronic device, the electronic device is enabled to perform the electrolyte material screening method according to any one of claims 1 to 7.

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