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Simulation method and device for predicting lithium-ion battery material electrochemical performance and equipment

A technology of a lithium ion battery and a simulation method is applied in the simulation field of predicting the electrochemical performance of lithium ion battery materials, which can solve the problems of inability to accurately obtain the influence of the structure, electrochemical and thermodynamic parameters of the lithium ion battery, and achieve accurate prediction and application. wide range of effects

Active Publication Date: 2018-05-08
CENT SOUTH UNIV
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Problems solved by technology

[0007] Based on the aforementioned deficiencies in the prior art, embodiments of the present invention provide a simulation method, device and equipment for predicting the chemical properties of lithium-ion battery materials to solve the problem of inability to accurately obtain the structure, electrochemical and chemical properties of lithium-ion batteries in the prior art. Technical issues of thermodynamic parameters and effects of material modification

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  • Simulation method and device for predicting lithium-ion battery material electrochemical performance and equipment
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  • Simulation method and device for predicting lithium-ion battery material electrochemical performance and equipment

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Embodiment approach 1

[0068] See figure 1 , an embodiment of the present invention provides a simulation method for predicting the electrochemical performance of a lithium-ion battery material, wherein the method includes:

[0069] S1. Obtain the basic crystal structure parameters of the electrode material of the lithium ion battery, and construct the crystal structure model of the electrode material;

[0070] S2. Optimizing the crystal structure model to obtain the optimal crystal structure parameters with the lowest total energy; based on the adiabatic approximation method, Hartree-Fock self-consistent field approximation method and density functional theory to solve the Kohn-Sham equation of the system , the optimal crystal structure parameters with the lowest total energy are obtained, and the crystal constructed with the optimized crystal structure parameters is used for the next step of calculation.

[0071] S3. Constructing an optimized crystal according to the optimized crystal structure p...

Embodiment 1

[0102] Embodiment 1 of the present invention provides a method for simulating the electrochemical performance of a multi-scale lithium-ion battery material based on first-principles calculation and an electrochemical-thermal coupling model, which mainly includes the following steps:

[0103] Obtain the basic crystal structure parameters of the electrode material: firstly, the positive electrode material of lithium vanadium phosphate is used, lithium vanadium phosphate belongs to the triclinic system, and the space group is , the lattice parameters are a=0.53002nm, b=0.72601nm, c=0.51516nm.

[0104] Structural optimization is carried out on the initial crystal structure model of lithium vanadium phosphate, and the optimal crystal structure parameters with the lowest total energy are obtained; calculations are performed using first-principle calculation software based on density functional theory (DFT), and we also consider spin polarity the exchange-correlation function. The ...

Embodiment 2

[0111] Embodiment 2 of the present invention provides a method for simulating the electrochemical performance of multi-scale lithium-ion battery materials based on first-principle calculations and electrochemical-thermal coupling models, including the following steps:

[0112] Obtain the basic crystal structure parameters of the electrode material: firstly, the positive electrode material of lithium vanadium phosphate is used, lithium vanadium phosphate belongs to the triclinic system, and the space group is , the lattice parameters are a=0.53002nm, b=0.72601nm, c=0.51516nm.

[0113] The structure optimization of the initial crystal structure model of molybdenum disulfide-coated lithium vanadium phosphate was carried out using first-principles calculation software based on density functional theory (DFT), and we also considered the exchange correlation function of spin polarization. The ultrasoft pseudopotential proposed by Vanderbilt is used to describe the ion-electron int...

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Abstract

The embodiment of the invention provides a simulation method and device for predicting lithium-ion battery material electrochemical performance and equipment. The simulation method comprises the stepsthat basic crystal structure parameters of an electrode material of a battery are acquired, and a crystal structure model of the electrode material is constructed; the crystal structure model is optimized, and optimal crystal structure parameters with minimum total energy are obtained; an optimal crystal is constructed according to the optimal crystal structure parameters; energy band calculationis performed on the optimal crystal, and an energy band, density of states and dynamic parameters of the optimal crystal are acquired; phonon spectrum calculation is performed on the optimal crystal,and thermodynamic parameters of the optimal crystal are acquired; a synthetic electrode material with the optimal crystal structure parameters is synthesized; the synthetic electrode material is adopted to construct a battery sample model, and dimension parameters of the battery are acquired; charge-discharge loop testing, battery surface temperature distribution testing and temperature rise curve testing are performed on the battery; an electrochemical-thermal coupling model of the battery is constructed; and the effectiveness of the electrochemical-thermal coupling model is verified.

Description

technical field [0001] The invention relates to the technical field of lithium-ion battery simulation, in particular to a simulation method, device and equipment for predicting the electrochemical performance of lithium-ion battery materials. Background technique [0002] At present, the development of secondary batteries is mainly concentrated on rechargeable lithium-ion batteries. Its advantages lie in its high-voltage platform, low self-discharge rate, high energy density and wide range of use, so it has won market commercialization. It has been a great success and has become an indispensable chemical power source in various electronic devices. [0003] Like all chemical batteries, lithium-ion batteries are composed of positive electrodes, negative electrodes, and electrolytes. Lithium ions are continuously intercalated and deintercalated in the electrode materials during the charging and discharging process of the battery. In order to improve the performance of lithium-...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
CPCG16C20/30
Inventor 郭华军鄂志韬李新海王志兴唐思绮胡启阳彭文杰
Owner CENT SOUTH UNIV
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