JP6812041B2 - Lithium-ion battery Positive electrode material Conductive performance simulation generation method - Google Patents
Lithium-ion battery Positive electrode material Conductive performance simulation generation method Download PDFInfo
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Description
本発明は、リチウムイオン電池性能シミュレーション解析の技術分野に関し、特に、リチウムイオン電池正極材料導電性能シミュレーション生成方法に関する。 The present invention relates to a technical field of lithium ion battery performance simulation analysis, and more particularly to a method for generating a lithium ion battery positive electrode material conductivity performance simulation.
リチウムイオン電池正極材料は、リチウムイオン電池の重要な構成部分であり、正極材料の導電性能の優劣は、電池の持続力及び出力パワーに直接影響している。正極材料の主要構成成分は、活物質、導電剤及び結着剤である。現在、ＬｉＦｅＰＯ４を主とした活物質は、電気自動車や高負荷レベルの大型電池に最も広く使用されており、しかも、ＬｉＦｅＰＯ４は、自然界にトリフィライトの形で存在し、その構造が安定し、資源として豊富で、安全性能が良好である。しかし、ＬｉＦｅＰＯ４等の活物質の特性により、その電子伝導率及びリチウムイオン拡散率が非常に低いため、調製中には、例えばカーボンブラックなどの導電剤を適量に加えることで、その導電性能を改善する必要がある。導電剤ドープ割合の違いによって、正極材料の電性能の優劣が直接決められる。従って、異なるドープ割合での正極材料の導電性能を定量的に特定するための適切なモデルを構築する必要がある。 The positive electrode material of a lithium ion battery is an important component of a lithium ion battery, and the superiority or inferiority of the conductive performance of the positive electrode material directly affects the sustainability and output power of the battery. The main constituents of the positive electrode material are the active material, the conductive agent and the binder. Currently, active materials mainly containing LiFePO 4 are most widely used in electric vehicles and large batteries with high load levels, and LiFePO 4 exists in nature in the form of triphylite, and its structure is stable. However, it is abundant as a resource and has good safety performance. However, due to the characteristics of active materials such as LiFePO 4 , its electron conductivity and lithium ion diffusivity are very low. Therefore, during preparation, for example, by adding an appropriate amount of a conductive agent such as carbon black, the conductivity performance can be improved. Needs improvement. The superiority or inferiority of the electrical performance of the positive electrode material is directly determined by the difference in the doping ratio of the conductive agent. Therefore, it is necessary to construct an appropriate model for quantitatively specifying the conductive performance of the positive electrode material at different doping ratios.
現在、導電剤をドープした後の正極材料の電性能の研究は、主に理論及び実験面にある。理論研究モデルは非常に少なく、殆どの理論モデルには、多くの特定の制約条件が含まれており、指導材料の調製に向いていない。一方、実験面では、主に、様々な質量分率の導電剤をドープすることによる大量の反復実験をしており、周期が長く、コストが高い。 Currently, research on the electrical performance of positive electrode materials after doping with a conductive agent is mainly on the theoretical and experimental aspects. There are very few theoretical research models, and most theoretical models contain many specific constraints and are not suitable for the preparation of teaching materials. On the other hand, on the experimental side, a large amount of repeated experiments are mainly performed by doping conductive agents having various mass fractions, and the period is long and the cost is high.
上記問題を解決するために、本発明は、導電剤の間のチャネル効果の原理に基づき、導電剤がランダム且つ均一に活物質の間に分布していると仮定して、空間位置をランダムに生成する方法に従って、モデルの直列関係と有限要素解析とを組み合わせた方法を用いて、異なるドープ割合での正極材料の電気伝導率をシミュレーション計算するリチウムイオン電池正極材料導電性能シミュレーション生成方法を提供している。 In order to solve the above problem, the present invention is based on the principle of the channel effect between the conductive agents, and assumes that the conductive agents are randomly and uniformly distributed among the active materials, and randomly arranges the spatial positions. A lithium-ion battery positive electrode material conductivity performance simulation generation method for simulating and calculating the electrical conductivity of a positive electrode material at different dope ratios using a method that combines a series relationship of models and finite element analysis according to the generation method. ing.
設定されたシミュレーション空間のＮ倍の体積となる空間における活物質粒子及び導電剤粒子の位置分布をランダムに生成するステップＳ３と、
ステップＳ３でランダムに分布された活物質粒子及び導電剤粒子が位置する空間を、設定されたシミュレーション空間の大きさに圧縮することで、電気的シミュレーションに必要な正極材料シミュレーション入力モデルを構築するステップＳ４と、
ステップＳ４で構築された正極材料シミュレーション入力モデルを電気的解析モジュールに導入し、活物質及び導電剤の導電率を設定して、所定電圧における、構築された正極材料のチャネル効果の下での電流密度分布をシミュレーション計算するステップＳ５と、
ステップＳ５で得られた正極材料の電流密度分布に基づいて、Ｓ５で印加された所定電圧の平面のノード電流密度を得て、所定電圧の平面のノード電流密度の平均値を計算し、
そのうち、Ｉは正極材料を流れる電流、Ｕは正極材料の両端に印加された電圧、Ｌは正極材料の長さ、Ｓは正極材料の断面積であるステップＳ６と、
Step S3 to randomly generate the position distribution of the active material particles and the conductive agent particles in a space having a volume N times that of the set simulation space, and
A step of constructing a positive electrode material simulation input model necessary for electrical simulation by compressing the space in which the active material particles and the conductive agent particles randomly distributed in step S3 are located to the size of the set simulation space. S4 and
The positive electrode material simulation input model constructed in step S4 is introduced into the electrical analysis module, the conductivity of the active material and the conductive agent is set, and the current under the channel effect of the constructed positive electrode material at a predetermined voltage. Step S5 for simulating the density distribution and
Based on the current density distribution of the positive electrode material obtained in step S5, the node current density on the plane of the predetermined voltage applied in S5 is obtained, and the average value of the node current densities on the plane of the predetermined voltage is calculated.
Among them, I is the current flowing through the positive electrode material, U is the voltage applied to both ends of the positive electrode material, L is the length of the positive electrode material, and S is the cross-sectional area of the positive electrode material in step S6.
好ましくは、前記正極材料は、導電剤がドープされたリチウムイオン電池正極材料であり、正極材料の構成成分は、活物質、導電剤及び結着剤を含む。 Preferably, the positive electrode material is a lithium ion battery positive electrode material doped with a conductive agent, and the constituent components of the positive electrode material include an active material, a conductive agent and a binder.
シミュレーション空間全体の体積に対する全ての材料の体積のパーセンテージである空孔率ｐを５０％に設定するステップＳ１３と、
Step S13, which sets the porosity p, which is a percentage of the volume of all materials to the volume of the entire simulation space, to 50%,
好ましくは、ステップＳ２における前記活物質粒子及び導電剤粒子の個数を決定する方法は、具体的に、
Preferably, the method for determining the number of the active material particles and the conductive agent particles in step S2 is specifically.
好ましくは、ステップＳ３における前記位置分布をランダムに生成する方法は、具体的に、
前記シミュレーション空間を元に、ある方向にＮ倍延伸して、新しい空間を構築するステップＳ３１と、
ステップＳ２３で得られた活物質粒子及び導電剤粒子の個数に合わせて、全ての活物質粒子の空間位置をランダムに生成してから、全ての導電剤粒子の空間位置をランダムに生成するステップＳ３２と、
空間位置をランダムに生成する要求として、活物質粒子及び導電剤粒子の空間位置が全て空間内に存在しなければならないこと、及び、活物質粒子と導電剤粒子とは、何れの２つの間にも重なり部分がなく、空間内に均一に分布されることを規定するステップＳ３３と、
粒子の空間位置の生成方法として、先ず、０と１の間の乱数をランダムに３つ生成し、それぞれ、ステップＳ３１で構築された空間の３つの辺の長さ、幅又は高さを掛け、粒子の空間位置を得て、次に、Ｓ３３で規定された要求に応じて、生成された粒子の空間位置が要求を満たしているかどうかを判断し、満たしていない場合は、該空間位置を取り除いて乱数をランダムに再生成して、粒子の空間位置を生成し、満たしている場合は、
Preferably, the method of randomly generating the position distribution in step S3 specifically
Step S31 to construct a new space by stretching N times in a certain direction based on the simulation space,
The spatial positions of all the active material particles are randomly generated according to the number of the active material particles and the conductive agent particles obtained in step S23, and then the spatial positions of all the conductive agent particles are randomly generated. Step S32 When,
As a requirement to randomly generate spatial positions, all the spatial positions of the active material particles and the conductive agent particles must exist in the space, and the active material particles and the conductive agent particles are between the two. Step S33, which defines that there is no overlapping portion and is uniformly distributed in the space,
As a method of generating the spatial position of a particle, first, three random numbers between 0 and 1 are randomly generated, and each of them is multiplied by the length, width or height of the three sides of the space constructed in step S31. The spatial position of the particles is obtained, and then, according to the requirement specified in S33, it is determined whether or not the spatial position of the generated particles satisfies the requirement, and if not, the spatial position is removed. Randomly regenerates the random number to generate the spatial position of the particle, and if so,
好ましくは、ステップＳ４における前記圧縮の過程の具体的な条件は、
圧縮の過程として、シミュレーション空間内のＮ倍拡大された方向の空間をＮ分の一に縮小し、圧縮完了後、活物質粒子及び導電剤粒子は、ステップＳ１で設定されたシミュレーション空間に均一且つランダムに分布される条件Ｓ４１と、
圧縮中及び圧縮の過程終了後には、活物質粒子と導電剤粒子との間に重なり部分がないことを保証しなければならない条件Ｓ４２と、
圧縮の過程終了後、粒子の空間位置のみが変更され、粒子の幾何学的形状及び幾何学的寸法が変更されていない条件Ｓ４３と、
圧縮完了後に得られたモデルは、正極材料シミュレーション入力モデルとなる条件Ｓ４４と、を含む。
Preferably, the specific conditions of the compression process in step S4 are
As a process of compression, the space in the direction expanded N times in the simulation space is reduced to 1/N, and after the compression is completed, the active material particles and the conductive agent particles are uniformly and uniformly in the simulation space set in step S1. Randomly distributed condition S41 and
Condition S42, which must ensure that there is no overlap between the active material particles and the conductive agent particles during and after the compression process,
After the compression process is completed, only the spatial position of the particles is changed, and the geometric shape and the geometric dimensions of the particles are not changed.
The model obtained after the completion of compression includes the condition S44, which serves as a positive electrode material simulation input model.
好ましくは、ステップＳ５における構築された正極材料の導電率のシミュレーション計算は、
ステップＳ４における正極材料入力モデルをＡＢＡＱＵＳ／ＳＴＡＮＤＡＲＤの電気的シミュレーションに導入し、幾何学的形状が立方体をなすシミュレーション空間の一組の対応する表面に２つのフラットプレートを追加し、正極材料入力モデルと、追加された２つのフラットプレートとの両方によって正極材料モデルを構成するステップＳ５１と、
２つの導電剤粒子の間の単位表面積あたりのコンダクタンスを計算するステップであって、導電剤粒子の間にチャネル効果があるため、２つの導電剤粒子の間の単位表面積あたりのコンダクタンスは、以下の単位面積あたりのコンダクタンス式によって計算可能であり、
Preferably, the simulation calculation of the conductivity of the constructed positive electrode material in step S5
The positive electrode material input model in step S4 is introduced into the electrical simulation of ABAQUS / STANDARD, and two flat plates are added to the corresponding surfaces of a set of simulation spaces whose geometric shapes are cubes to form a positive electrode material input model. Step S51, which constitutes a positive electrode material model with both the two added flat plates,
Since there is a channel effect between the conductive agent particles in the step of calculating the conductance per unit surface area between the two conductive agent particles, the conductance per unit surface area between the two conductive agent particles is as follows. It can be calculated by the conductance formula per unit area,
好ましくは、ステップＳ６における前記直列関係とは、正極材料モデル内のＳ５１で設置された２つのフラットプレートと、Ｓ４で求められた正極材料シミュレーション入力モデルとが直列関係にあることを意味する。 Preferably, the series relationship in step S6 means that the two flat plates installed in S51 in the positive electrode material model and the positive electrode material simulation input model obtained in S4 are in a series relationship.
従来技術に比べて、本発明の有益な効果は、以下の通りである。
本発明は、理論モデル及び実験測定に比較して明らかな利点を持つリチウムイオン電池正極材料導電性能シミュレーション生成方法を提供し、普遍的な理論原理及び既存の実験現象に基づいて、ひとまとまりのシミュレーションモデルを確立している。理論研究モデルに比べて、本発明は、より一般的な指導作用を奏し、実験現象によりフィットするとともに、本発明は、殆どの理論モデルに含まれる多くの特定の制約条件を持たず、指導材料の調製により適している。大量の実験よりも、本発明は、コストが低く周期が短く、大量の反復実験試行を必要とせず、リチウムイオン電池正極材料の最適化に、方法的なサポートを提供している。
Compared with the prior art, the beneficial effects of the present invention are as follows.
The present invention provides a method for generating a simulation of the conductivity performance of a lithium ion battery positive electrode material, which has a clear advantage over a theoretical model and experimental measurement, and performs a set of simulations based on universal theoretical principles and existing experimental phenomena. The model has been established. Compared to theoretical research models, the present invention provides a more general guiding action and fits more experimentally, and the present invention does not have many specific constraints contained in most theoretical models and is a guiding material. More suitable for the preparation of. Rather than a large number of experiments, the present invention provides methodical support for optimizing lithium-ion battery positive electrode materials at low cost, short cycle, and without the need for large numbers of repetitive experimental trials.
以下、図面を参照して本発明の例示的な実施例、特徴及び態様を詳しく説明する。実施例には、実施例の様々なパラメータの値及び態様が示されているが、特段の説明がない限り、まったく同じパラメータ及び態様でシミュレーションの流れを遂行する必要はない。 Hereinafter, exemplary examples, features and embodiments of the present invention will be described in detail with reference to the drawings. Although the values and modes of various parameters of the examples are shown in the examples, it is not necessary to carry out the simulation flow with exactly the same parameters and modes unless otherwise specified.
本発明に係るリチウムイオン電池正極材料導電性能シミュレーション生成方法は、図１に示すように、以下のステップ１〜７を含む。 As shown in FIG. 1, the lithium ion battery positive electrode material conductivity performance simulation generation method according to the present invention includes the following steps 1 to 7.
このステップでは、好ましい実施例に係る技術案として、パラメータ及びシミュレーション空間の大きさについては、以下のａ〜ｄの通りである。 In this step, as a technical proposal according to a preferable embodiment, the parameters and the size of the simulation space are as described in a to d below.
ステップ２は、活物質及び導電剤の密度を使用し、ステップ１で設定された導電剤ドープ割合、材料空孔率から、設定されたシミュレーション空間及び内部材料寸法の条件の下での活物質粒子及び導電剤粒子の個数を計算する。 Step 2 uses the densities of the active material and the conductive agent, and from the conductive agent doping ratio and material porosity set in step 1, the active material particles under the conditions of the set simulation space and internal material dimensions. And calculate the number of conductive particles.
このステップでは、活物質粒子及び導電剤粒子の個数の具体的な計算方法は、以下のサブステップａ〜ｃの通りである。 In this step, the specific calculation method of the number of active material particles and conductive agent particles is as described in the following substeps a to c.
サブステップｃは、ステップ１で設定された活物質粒子の直径及び導電剤粒子の直径を用いて、単一の活物質粒子の体積及び単一の導電剤粒子の体積を計算し、ステップ２のサブステップｂにおける活物質が占める空間の体積、及び、導電剤が占める空間の体積を用いて、活物質が占める空間の総体積を単一の活物質粒子の体積で割ってから丸めることで
In sub-step c, the volume of a single active material particle and the volume of a single conductive agent particle are calculated using the diameter of the active material particle and the diameter of the conductive agent particle set in step 1, and the volume of the single conductive agent particle is calculated in step 2. By using the volume of the space occupied by the active material in substep b and the volume of the space occupied by the conductive agent, the total volume of the space occupied by the active material is divided by the volume of a single active material particle and then rounded.
ステップ３は、設定されたシミュレーション空間のＮ倍の体積での活物質粒子及び導電剤粒子の位置分布をランダムに生成する。 In step 3, the position distributions of the active material particles and the conductive agent particles in a volume N times the volume of the set simulation space are randomly generated.
このステップでは、位置分布をランダムに生成する方法は、以下のサブステップａからｄを含む。 In this step, the method of randomly generating the position distribution includes the following substeps a to d.
サブステップａは、定義されたシミュレーション空間を元に、ある方向にＮ倍延伸して、新しい空間を構築する。 Substep a constructs a new space by stretching N times in a certain direction based on the defined simulation space.
サブステップｂは、ステップ２で得られた活物質粒子及び導電剤粒子の個数に合わせて、全ての活物質粒子の空間位置をランダムに生成してから、全ての導電剤粒子の空間位置をランダムに生成する。 In sub-step b, the spatial positions of all the active material particles are randomly generated according to the number of the active material particles and the conductive agent particles obtained in step 2, and then the spatial positions of all the conductive agent particles are randomly generated. Generate in.
サブステップｃは、空間位置をランダムに生成する要求として、活物質粒子及び導電剤粒子の空間位置が全て空間内に存在しなければならず、何れの一部も空間から外れてはいけないこと、及び、活物質粒子と導電剤粒子とは、何れの２つの間にも重なり部分がなく、空間内に均一に分布されることを規定する。 In substep c, as a requirement to randomly generate spatial positions, all the spatial positions of the active material particles and the conductive agent particles must exist in the space, and none of them must deviate from the space. Further, it is defined that the active material particles and the conductive agent particles have no overlapping portion between the two and are uniformly distributed in the space.
ステップ４は、ランダムに分布された活物質粒子及び導電剤粒子が位置する空間を、設定されたシミュレーション空間の大きさに圧縮することで、電気的シミュレーションに必要な正極材料シミュレーション入力モデルを構築する。 Step 4 constructs a positive electrode material simulation input model necessary for electrical simulation by compressing the space in which randomly distributed active material particles and conductive agent particles are located to the size of a set simulation space. ..
このステップでは、圧縮の過程の具体的な条件は、条件ａ〜ｄを含む。
ａ、圧縮の過程として、シミュレーション空間内のＮ倍拡大された方向の空間をＮ分の一に縮小し、圧縮完了後、活物質粒子及び導電剤粒子は、ステップ１で設定されたシミュレーション空間に均一且つランダムに分布される。
ｂ、圧縮中及び圧縮の過程終了後には、活物質粒子と導電剤粒子との間に重なり部分がないことを保証しなければならない。
ｃ、圧縮の過程終了後、粒子の空間位置のみが変更され、粒子の幾何学的形状及び幾何学的寸法が変更されていない。
ｄ、圧縮完了後に得られたモデルは、正極材料シミュレーション入力モデルとなる。
In this step, the specific conditions of the compression process include conditions a to d.
a. In the process of compression, the space in the direction expanded N times in the simulation space is reduced to 1/N, and after the compression is completed, the active material particles and the conductive agent particles are brought into the simulation space set in step 1. It is evenly and randomly distributed.
b. It must be ensured that there is no overlap between the active material particles and the conductive agent particles during and after the compression process.
c. After the completion of the compression process, only the spatial position of the particles has changed, and the geometry and geometric dimensions of the particles have not changed.
d. The model obtained after the completion of compression is the positive electrode material simulation input model.
ステップ５は、構築された正極材料入力モデルをＡＢＡＱＵＳ／ＳＴＡＮＤＡＲＤの電気的解析モジュールに導入し、活物質及び導電剤の導電率を設定して、所定電圧における、構築された正極材料のチャネル効果原理の下での電流密度分布をシミュレーション計算する。 In step 5, the constructed positive electrode material input model is introduced into the electrical analysis module of ABAQUS / STANDARD, the conductivity of the active material and the conductive agent is set, and the channel effect principle of the constructed positive electrode material at a predetermined voltage. Simulate the current density distribution under.
構築された正極材料の導電率のシミュレーション計算は、具体的に、以下のサブステップａ〜ｅを含む。 The simulation calculation of the conductivity of the constructed positive electrode material specifically includes the following substeps a to e.
サブステップａは、ステップ４における正極材料入力モデルをＡＢＡＱＵＳ／ＳＴＡＮＤＡＲＤの電気的シミュレーションに導入し、幾何学的形状が立方体をなすシミュレーション空間の一組の対応する表面に２つのフラットプレートを追加し、正極材料入力モデルと、追加された２つのフラットプレートとの両方によって正極材料モデルを構築する。 Sub-step a introduces the positive electrode material input model in step 4 into the electrical simulation of ABAQUS / STANDARD and adds two flat plates to the corresponding surfaces of a set of simulation spaces whose geometric shapes are cubes. A positive electrode material model is constructed with both the positive electrode material input model and the two additional flat plates.
サブステップｃは、２つの導電剤粒子の間の単位表面積あたりのコンダクタンスを計算する。導電剤粒子の間にチャネル効果があり、即ちコンダクタンスが存在するため、それは、単位面積あたりのコンダクタンス式によって計算可能であり、
Substep c calculates the conductance per unit surface area between the two conductive particles. Since there is a channel effect between the conductive particles, i.e. there is conductance, it can be calculated by the conductance equation per unit area.
ステップ６における直列関係とは、正極材料モデル内のステップ５で設置された２つのフラットプレートと、ステップ４で求められた正極材料シミュレーション入力モデルとが直列関係にあることを意味する。 The series relationship in step 6 means that the two flat plates installed in step 5 in the positive electrode material model and the positive electrode material simulation input model obtained in step 4 are in series relationship.
そのうち、正極材料は導電剤がドープされたリチウムイオン電池正極材料、正極材料の構成成分は活物質、導電剤及び結着剤である。
実施例
Among them, the positive electrode material is a lithium ion battery positive electrode material doped with a conductive agent, and the constituent components of the positive electrode material are an active material, a conductive agent and a binder.
Example
以下、リチウムイオン電池正極材料導電性能シミュレーションの具体的な事例を挙げて本発明を更に詳しく説明する、図１は、リチウムイオン電池正極材料導電性能シミュレーション生成方法を示しており、その具体的な実施形態は、以下のステップ1〜７の通りである。 Hereinafter, the present invention will be described in more detail with reference to specific examples of the lithium ion battery positive electrode material conductivity performance simulation. FIG. 1 shows a method for generating a lithium ion battery positive electrode material conductivity performance simulation, and the specific implementation thereof is shown. The form is as follows in steps 1 to 7.
ステップ３は、ＭＡＴＬＡＢ（登録商標）プロクラムの乱数機能を用いて、ステップ２で得られた活物質粒子及び導電剤粒子の個数に合わせて、設定されたシミュレーション空間の３倍の体積での活物質及び導電剤粒子の位置分布をランダムに生成した。３倍拡大された方向はｚ方向とした。生成された粒子位置分布図を図２に示す。生成された粒子位置データの一部を図３に示す。図３において、それぞれの列は、１つ粒子を表し、先頭の３つの数値は、粒子のｘ、ｙ、ｚ座標を表し、４番目の数値は、粒子の直径を表す。粒子の直径の違いにより、粒子が活物質粒子であるか、それもと導電剤粒子であるかを判断することができる。 In step 3, using the random number function of MATLAB (registered trademark) program, the active material has a volume three times as large as the set simulation space according to the number of active material particles and conductive agent particles obtained in step 2. And the position distribution of the conductive agent particles was randomly generated. The direction magnified three times was the z direction. The generated particle position distribution map is shown in FIG. A part of the generated particle position data is shown in FIG. In FIG. 3, each column represents one particle, the first three numbers represent the x, y, z coordinates of the particle, and the fourth number represents the diameter of the particle. It is possible to determine whether the particles are active material particles or conductive agent particles based on the difference in particle diameter.
ステップ４は、ＰＹＴＨＯＮプロクラムを用いて、ステップ３で生成されたランダム位置データを有限要素解析ソフトウェアＡＢＡＱＵＡに入力し、ＡＢＡＱＵＳ／ＥＸＰＬＩＣＩＴ解析モジュールを用いて、ランダムに分布された粒子が位置する空間内のｚ方向の空間を三分の一に圧縮することで、電気的シミュレーションに必要な正極材料入力モデルを構築した。圧縮完了後の粒子分布図を図４に示す。 In step 4, the random position data generated in step 3 is input to the finite element analysis software ABAQUA using the PYTHON program, and the ABAQUS / EXPLICIT analysis module is used to enter the space in which the randomly distributed particles are located. By compressing the space in the z direction to one-third, we constructed a positive electrode material input model required for electrical simulation. The particle distribution diagram after the completion of compression is shown in FIG.
シミュレーション計算を経て得られた正極材料の電流密度分布を図５に示す。図５には、導電剤粒子の電流分布状況を直観的に示すために、活物質粒子の図示を一部省略し、比較用に２つだけ残している。 The current density distribution of the positive electrode material obtained through the simulation calculation is shown in FIG. In FIG. 5, in order to intuitively show the current distribution state of the conductive agent particles, the illustration of the active material particles is partially omitted, and only two are left for comparison.
最後に説明すべきなのは、以記の各実施例は、本発明の技術案を説明するためのものに過ぎず、本発明を制限するものではない。上記実施例を参照して本発明を詳しく説明したが、当業者であれば、上記実施例に記載の技術案又はパラメータを更に修正したり、そのうちの一部或全部の技術的特徴を同等に置き換えたりすることが可能であり、これらの修正や置き換えをしても、該当の技術案の本質が本発明の各実施例の技術案の範囲から逸脱しないことを理解すべきである。 Lastly, each of the following examples is merely for explaining the technical proposal of the present invention, and does not limit the present invention. Although the present invention has been described in detail with reference to the above examples, those skilled in the art can further modify the technical proposals or parameters described in the above examples, or equip some or all of them with the same technical features. It should be understood that they can be replaced, and that these modifications and replacements do not deviate from the scope of the technical proposals of each embodiment of the present invention.
Claims (8)
ステップＳ３でランダムに分布された活物質粒子及び導電剤粒子が位置する空間を、設定されたシミュレーション空間の大きさに圧縮することで、電気的シミュレーションに必要な正極材料シミュレーション入力モデルを構築するステップＳ４と、
ステップＳ４で構築された正極材料シミュレーション入力モデルを電気的解析モジュールに導入し、幾何学的形状が立方体をなすシミュレーション空間の一組の対応する表面に２つのフラットプレートを追加し、前記正極材料シミュレーション入力モデルと、追加された２つのフラットプレートとの両方によって正極材料モデルを構成し、活物質及び導電剤の導電率を設定して、前記２つのフラットプレートの間に単位電圧を印加して、全てのノードの電流密度をシミュレーション計算するステップＳ５と、
ことを特徴とするリチウムイオン電池正極材料導電性能シミュレーション生成方法。 Step S3 to randomly generate the position distribution of the active material particles and the conductive agent particles in a space having a volume N times that of the set simulation space, and
A step of constructing a positive electrode material simulation input model necessary for electrical simulation by compressing the space in which the active material particles and the conductive agent particles randomly distributed in step S3 are located to the size of the set simulation space. S4 and
The positive electrode material simulation input model constructed in step S4 is introduced into the electrical analysis module, two flat plates are added to the corresponding surfaces of a set of simulation spaces in which the geometric shape forms a cube, and the positive electrode material simulation is performed. A positive electrode material model is constructed by both the input model and the two added flat plates, the conductivity of the active material and the conductive agent is set, and a unit voltage is applied between the two flat plates. Step S5 for simulating and calculating the current densities of all the nodes ,
A method for generating a simulation of conductive performance of a positive electrode material of a lithium ion battery.
ことを特徴とする請求項１に記載のリチウムイオン電池正極材料導電性能シミュレーション生成方法。 The lithium ion according to claim 1, wherein the positive electrode material is a lithium ion battery positive electrode material doped with a conductive agent, and the constituent components of the positive electrode material include an active material, a conductive agent, and a binder. Battery positive electrode material Conductivity performance simulation generation method.
ことを特徴とする請求項１に記載のリチウムイオン電池正極材料導電性能シミュレーション生成方法。 Specifically, the setting of the parameters and the size of the simulation space in step S1 is performed.
The method for generating a simulation of conductive performance of a positive electrode material for a lithium ion battery according to claim 1.
ことを特徴とする請求項３に記載のリチウムイオン電池正極材料導電性能シミュレーション生成方法。 Specifically, the method of determining the number of the active material particles and the conductive agent particles in step S2 is specific.
The method for generating a simulation of conductive performance of a positive electrode material for a lithium ion battery according to claim 3.
前記シミュレーション空間を元に、ある方向にＮ倍延伸して、新しい空間を構築するステップＳ３１と、
ステップＳ２３で得られた活物質粒子及び導電剤粒子の個数に合わせて、全ての活物質粒子の空間位置をランダムに生成してから、全ての導電剤粒子の空間位置をランダムに生成するステップＳ３２と、
空間位置をランダムに生成する要求として、活物質粒子及び導電剤粒子の空間位置が全て空間内に存在しなければならないこと、及び、活物質粒子と導電剤粒子とは、何れの２つの間にも重なり部分がなく、空間内に均一に分布されることを規定するステップＳ３３と、
ことを特徴とする請求項４に記載のリチウムイオン電池正極材料導電性能シミュレーション生成方法。 Specifically, the method of randomly generating the position distribution in step S3
Step S31 to construct a new space by stretching N times in a certain direction based on the simulation space,
The spatial positions of all the active material particles are randomly generated according to the number of the active material particles and the conductive agent particles obtained in step S23, and then the spatial positions of all the conductive agent particles are randomly generated. Step S32 When,
As a requirement to randomly generate spatial positions, all the spatial positions of the active material particles and the conductive agent particles must exist in the space, and the active material particles and the conductive agent particles are between the two. Step S33, which defines that there is no overlapping portion and is uniformly distributed in the space,
The method for generating a simulation of conductive performance of a positive electrode material for a lithium ion battery according to claim 4.
圧縮の過程として、シミュレーション空間内のＮ倍拡大された方向の空間をＮ分の一に縮小し、圧縮完了後、活物質粒子及び導電剤粒子は、ステップＳ１で設定されたシミュレーション空間に均一且つランダムに分布される条件Ｓ４１と、
圧縮中及び圧縮の過程終了後には、活物質粒子と導電剤粒子との間に重なり部分がないことを保証しなければならない条件Ｓ４２と、
圧縮の過程終了後、粒子の空間位置のみが変更され、粒子の幾何学的形状及び幾何学的寸法が変更されていない条件Ｓ４３と、
圧縮完了後に得られたモデルは、正極材料シミュレーション入力モデルとなる条件Ｓ４４と、を含む
ことを特徴とする請求項５に記載のリチウムイオン電池正極材料導電性能シミュレーション生成方法。 The specific conditions of the compression process in step S4 are:
As a process of compression, the space in the direction expanded N times in the simulation space is reduced to 1/N, and after the compression is completed, the active material particles and the conductive agent particles are uniformly and uniformly in the simulation space set in step S1. Randomly distributed condition S41 and
Condition S42, which must ensure that there is no overlap between the active material particles and the conductive agent particles during and after the compression process,
After the compression process is completed, only the spatial position of the particles is changed, and the geometric shape and the geometric dimensions of the particles are not changed.
The lithium ion battery positive electrode material conductivity performance simulation generation method according to claim 5, wherein the model obtained after the completion of compression includes the condition S44 which is a positive electrode material simulation input model.
ステップＳ４における正極材料シミュレーション入力モデルをＡＢＡＱＵＳ／ＳＴＡＮＤＡＲＤの電気的シミュレーションに導入し、幾何学的形状が立方体をなすシミュレーション空間の一組の対応する表面に２つのフラットプレートを追加し、前記正極材料シミュレーション入力モデルと、追加された２つのフラットプレートとの両方によって正極材料モデルを構成するステップＳ５１と、
導電剤の電気伝導率を3×104S・m-1
に設定し、活物質の電気伝導率を1×10-8S・m-1
に設定するステップＳ５２と、
２つの導電剤粒子の間の単位表面積あたりのコンダクタンスを計算するステップであって、導電剤粒子の間にチャネル効果があるため、２つの導電剤粒子の間の単位表面積あたりのコンダクタンスは、以下の単位面積あたりのコンダクタンス式によって計算可能であり、
ことを特徴とする請求項６に記載のリチウムイオン電池正極材料導電性能シミュレーション生成方法。 Simulation calculation in step S5,
Introducing a positive electrode material simulation input model to the electrical simulation of ABAQUS / STANDARD in step S4, geometry adds two flat plates to a set of corresponding surfaces of the simulation space forming a cube, the cathode material Simulation Step S51, which comprises the positive electrode material model with both the input model and the two added flat plates,
Electrical conductivity of conductive agent 3 × 10 4 S ・ m -1
Set to 1 and set the electrical conductivity of the active material to 1 × 10 -8 S ・ m -1
Step S52 to be set to
Since there is a channel effect between the conductive agent particles in the step of calculating the conductance per unit surface area between the two conductive agent particles, the conductance per unit surface area between the two conductive agent particles is as follows. It can be calculated by the conductance formula per unit area,
The method for generating a simulation of conductive performance of a positive electrode material for a lithium ion battery according to claim 6.
ことを特徴とする請求項７に記載のリチウムイオン電池正極材料導電性能シミュレーション生成方法。 The series relationship in step S6 is characterized in that the two flat plates installed in S51 in the positive electrode material model and the positive electrode material simulation input model obtained in S4 are in a series relationship. The method for generating a simulation of conductive performance of a positive electrode material of a lithium ion battery according to claim 7.
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