CN108009397A - Predict emulation mode, device and the equipment of lithium ion battery material chemical property - Google Patents
Predict emulation mode, device and the equipment of lithium ion battery material chemical property Download PDFInfo
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Abstract
The embodiment of the present invention provides emulation mode, device and the equipment of prediction lithium ion battery material chemical property.The emulation mode includes：The basic crystal parameters of the electrode material of battery are obtained, build the crystal structure model of electrode material；Crystal structure model is optimized, obtains the minimum optimization crystal parameters of gross energy；Optimization crystal is constructed according to crystal parameters are optimized；Energy band analysis is carried out to optimizing crystal, obtains energy band, the density of states and the kinetic parameter for optimizing crystal；Phonon spectra calculating is carried out to optimizing crystal, obtains the thermodynamic parameter for optimizing crystal；Synthesis is with the composite electrode material for optimizing crystal parameters；Battery sample model is built using composite electrode material, and obtains the dimensional parameters of battery；Charge and discharge cycles test, the test of battery surface Temperature Distribution and temperature rise curve test are carried out to battery；Build the electrochemical heat coupling model of battery；Verify electrochemical heat coupling model validity.
Description
Technical field
The present invention relates to lithium ion battery simulation technical field, more particularly to a prediction lithium ion battery material electrochemistry
Emulation mode, device and the equipment of energy.
Background technology
At present, the development of secondary cell is concentrated mainly on the lithium ion battery of rechargeable type, it is advantageous that its height electricity
Flattening bench, low self-discharge rate, high-energy-density and extensive use scope, thus its obtained in terms of market business it is huge into
Work(, and as indispensable electrochmical power source in each class of electronic devices.
As all chemical cells, lithium ion battery is made of cathode, anode and electrolyte, the mistake of battery charging and discharging
Lithium ion constantly embedded and deintercalation in electrode material in journey.In order to improve the performance of lithium ion battery, electrode material changes
Property also become the emphasis of people's research, and the crystal knot that the first-principles calculations of electrode material can be from atomic level to material
Structure, chemical property and thermodynamic property carry out deep anatomy, for macroscopic view cell voltage and battery charging and discharging behavior and
Thermal behavior research during it provides theory support, and can effectively reduce research cost, shorten the scientific research cycle.
With the continuous improvement of energy density and power density, lithium ion battery work long hours after there are stability difference and
The problem of poor safety performance.Excessive temperature rise under high discharge rate will induce the decline of chemical property or even trigger heat to lose
Control, the risk for causing lithium ion battery to burn.In order to expand the application range of lithium ion battery, thermal stability problems are necessary
It is well solved., can be pre- by building electrochemistry-thermal coupling model of lithium ion battery for battery level
Measure and monitor the growth of standing timber the thermoelectrochemistry performance of material, apparent heat production mechanism greatly reduces the workload of experiment, the research of accelerated material and opens
Hair, so as to provide theoretic support and technologic optimization for actual production.
Documents 1（CN201610453538.7）Disclose design and the modification side of a kind of cathode material for lithium ion battery
Method, it focuses on the first principle model being modified for battery, is not directed to electrochemistry-thermal coupling molding of lithium ion battery
Type, does not also refer to the mechanism of heat production.Documents 2（CN201710208705.6）Open one kind is based on electrochemical reaction machine
Manage the lithium ion battery life-span prediction method and documents 3 of emulation（CN201710208092.6）Disclose a kind of based on electrification
The method of the prediction lithium battery cycle life of-thermal coupling model, used is all the analogue simulation of battery level, not from
Microcosmic atomic level carries out electrode material deep theoretical calculation, and the acquisition of its parameter comes from selftest result and shows
There is technology.
Described in summary, atom is not set up in terms of prediction lithium ion battery material chemical property of the prior art
The calculating of level, thus after lithium ion battery structure, electrochemistry and thermodynamic parameter and material modification cannot being obtained exactly
Caused influence, so as to be difficult to the thermoelectrochemistry performance and heat production mechanism for disclosing battery level.
The content of the invention
Based on foregoing the deficiencies in the prior art, an embodiment of the present invention provides prediction lithium ion battery material chemistry
Emulation mode, device and the equipment of performance, to solve that lithium ion battery structure, electrification cannot be obtained exactly in the prior art
The technical problem of caused influence after and thermodynamic parameter and material modification.
In a first aspect, an embodiment of the present invention provides a kind of emulation side for predicting lithium ion battery material chemical property
Method, wherein, the described method includes：
The basic crystal parameters of the electrode material of the lithium ion battery are obtained, build the crystal structure of the electrode material
Model；
The crystal structure model is optimized, obtains the minimum optimization crystal parameters of gross energy；
Optimization crystal is constructed according to the optimization crystal parameters；
Energy band analysis is carried out to the optimization crystal, obtains energy band, the density of states and the kinetic parameter for optimizing crystal；
Phonon spectra calculating is carried out to the optimization crystal, obtains the thermodynamic parameter for optimizing crystal；
Composite electrode material of the synthesis with the optimization crystal parameters；
Lithium ion battery instance model is built using the composite electrode material, and obtains the size ginseng of the lithium ion battery
Number；
Charge and discharge cycles test, the test of battery surface Temperature Distribution and temperature rise curve test are carried out to the lithium ion battery；
Build electrochemistry-thermal coupling model of the lithium ion battery；
Verify the validity of the electrochemistry-thermal coupling model.
Preferably, electrochemistry-thermal coupling model of the structure lithium ion battery specifically includes：
According to the dimensional parameters of the thermodynamic parameter, the kinetic parameter and the lithium ion battery, based on charge conservation,
The conservation of energy and material conservation equation build the two-dimentional electrochemical model of standard of the lithium ion battery；
Three anode, membrane, cathode regions are marked off from the battery core thickness direction of the lithium ion battery, using finite element side
Method calculates the rate of heat production in the curve and charge and discharge process that the voltage in different multiplying charge and discharge process changes over time；
Build the three-dimensional thermal model of the lithium ion battery based on Bernadi equations, the heat source of the three-dimensional thermal model with it is described
Rate of heat production corresponds to, and the three-dimensional thermal model is carried out to calculate the temperature rise song for obtaining the lithium ion battery in charge and discharge process
Line, temperature profile data and average temperature data；
The average temperature data in the three-dimensional thermal model is set to temperature needed for the accurate two-dimentional electrochemical model
Parameter, realizes the bidirectional couple of electrochemical model and thermal model, so as to construct electrochemistry-thermal coupling of the lithium ion battery
Model.
Preferably, the validity of the verification electrochemistry-thermal coupling model includes：
Tested according to the charge and discharge cycles, obtain the lithium ion battery different discharge times corresponding the in practical situations
One discharge voltage and corresponding first charging voltage of different charging intervals；
According to the accurate two-dimentional electrochemical model, different discharge time corresponding second discharge voltages and different charging intervals are obtained
Corresponding second charging voltage；
Compare the first difference of first discharge voltage and second discharge voltage, first charging voltage and described the
Second difference of two charging voltages；
When first difference and the respective error range of the second difference are in the first default error range, then the electrification
- thermal coupling model meets the first condition for validity.
Preferably, the validity of the verification electrochemistry-thermal coupling model further comprises：
Tested according to the Temperature Distribution and the temperature rise curve, obtain the difference of the lithium ion battery in practical situations and put
Electric time corresponding first battery core temperature and corresponding second battery core temperature of different charging intervals；
According to the three-dimensional thermal model, obtain different discharge time corresponding 3rd battery core temperature and the different charging intervals are corresponding
4th battery core temperature；
Compare the 3rd difference of the first battery core temperature and the 3rd battery core temperature, the second battery core temperature and described the
4th difference of four battery core temperature；
When the 3rd difference and the 4th respective error range of difference are in the second default error range, then the electrification
- thermal coupling model meets the second condition for validity.
Preferably, the validity of the verification electrochemistry-thermal coupling model further comprises：
When the electrochemistry-thermal coupling model meets first condition for validity and second condition for validity at the same time, then institute
It is effective to state electrochemistry-thermal coupling model.
Preferably, it is described that the crystal structure model is optimized, obtain the minimum optimization crystal structure of gross energy
Parameter further comprises：
The crystal structure model is optimized, based on adiabatic approximation method, hartree-fock self-consistent fields approximation method and close
The Kohn-Sham equations that Functional Theory solves system are spent, obtain the minimum optimization crystal parameters of gross energy.
Preferably, the described first default error range and the second default error range are that worst error is less than or equal to
2% and root-mean-square error be less than or equal to 1%.
Second aspect, the embodiment of the present invention also provide a kind of emulation dress for predicting lithium ion battery material chemical property
Put, wherein, described device includes：
Crystal structure model builds module, obtains the basic crystal parameters of the electrode material of the lithium ion battery, structure
The crystal structure model of the electrode material；
Optimize crystal parameters and obtain module, the crystal structure model is optimized, it is minimum most to obtain gross energy
Optimize crystal parameters；
Crystal structure module is optimized, optimization crystal is constructed according to the optimization crystal parameters；
First computing module, energy band analysis is carried out to the optimization crystal, obtains the energy band for optimizing crystal, the density of states
And kinetic parameter；
Second computing module, phonon spectra calculating is carried out to the optimization crystal, obtains the thermodynamics ginseng for optimizing crystal
Number；
Synthesis module, composite electrode material of the synthesis with the optimization crystal parameters；
Battery sample model construction module, lithium ion battery instance model is built using the composite electrode material, and obtains institute
State the dimensional parameters of lithium ion battery；
Test module, carries out the lithium ion battery charge and discharge cycles test, the test of battery surface Temperature Distribution and temperature rise
Curve is tested；
Electrochemistry-thermal coupling model construction module, builds electrochemistry-thermal coupling model of the lithium ion battery；
Authentication module, verifies the validity of the electrochemistry-thermal coupling model.
The third aspect, an embodiment of the present invention provides a kind of emulation for predicting lithium ion battery material chemical property to set
It is standby, including：At least one processor, at least one processor and computer program instructions stored in memory, work as meter
Realized when calculation machine programmed instruction is executed by processor such as the method for first aspect in the above embodiment.
Fourth aspect, an embodiment of the present invention provides a kind of computer-readable recording medium, is stored thereon with computer journey
Sequence instructs, and is realized when computer program instructions are executed by processor such as the method for first aspect in the above embodiment.
Compared with prior art, the emulation of prediction lithium ion battery material chemical property provided in an embodiment of the present invention
Method, apparatus, equipment and medium, the thermoelectrochemistry property of the micro-structural properties of electrode material and battery system is organically combined
Get up, can effectively analyze the crystal structure, electrochemical properties and macroscopic property of Different electrodes material and its modified material,
And obtain lithium ion battery and emulate relevant parameter, these parameters are applied in the simulation model of battery level, so as to
Realize chemical property and the thermal behavior for fast and accurately predicting lithium ion battery, can be the design and reality of electrode material
The production of battery provides theory support.Meanwhile the embodiment of the present invention is based on battery material computational theory and electrochemical reaction mechanism,
Can adapt to different material systems, the lithium ion battery of different structure designs, have have a wide range of application, efficiently and accurately etc. it is excellent
Point.
Brief description of the drawings
In order to illustrate the technical solution of the embodiments of the present invention more clearly, it will make below to required in the embodiment of the present invention
Attached drawing is briefly described, for those of ordinary skill in the art, without creative efforts, also
Other attached drawings can be obtained according to these attached drawings.
Fig. 1 shows the stream of the emulation mode of the prediction lithium ion battery material chemical property of embodiment of the present invention one
Journey schematic diagram.
Fig. 2 is the optimization crystal structure schematic diagram of fluorophosphoric acid vanadium lithium in the embodiment of the present invention 1.
Fig. 3 is the band structure schematic diagram of fluorophosphoric acid vanadium crystalline lithium in the embodiment of the present invention 1.
Fig. 4 is that fluorophosphoric acid vanadium lithium divides density of states schematic diagram in the embodiment of the present invention 1.
Fig. 5 is LiVPO4F (010)/C/MoS2 (001) structure diagram after optimizing in the embodiment of the present invention 2.
Fig. 6 is the differential charge density signal of LiVPO4F (010)/C/MoS2 (001) system in the embodiment of the present invention 2
Figure.
Fig. 7 be the embodiment of the present invention 2 in LiVPO4F (010)/C systems total state density and divide density of states schematic diagram.
Fig. 8 be the embodiment of the present invention 2 in LiVPO4F (010)/C/MoS2 (001) system total state density and divide state close
Spend schematic diagram.
Fig. 9 is LiVPO4F (010), LiVPO4F (010)/C and LiVPO4F (010)/C/ in the embodiment of the present invention 2
Density of electronic states schematic diagram near the fermi level of MoS2 (001) system.
Figure 10 shows the simulator of the prediction lithium ion battery material chemical property of embodiment of the present invention two
Structure diagram.
Figure 11 shows the emulator of the prediction lithium ion battery material chemical property of embodiment of the present invention three
Structure diagram.
Embodiment
The feature and exemplary embodiment of various aspects of the invention is described more fully below, in order to make the mesh of the present invention
, technical solution and advantage be more clearly understood, with reference to the accompanying drawings and embodiments, the present invention is further retouched in detail
State.It is to be understood that specific embodiment described herein is only configured to explain the present invention, it is not configured as limiting the present invention.
To those skilled in the art, the present invention can be real in the case of some details being not required in these details
Apply.The description to embodiment is used for the purpose of by showing that the example of the present invention is better understood from the present invention to provide below.
It should be noted that herein, relational terms such as first and second and the like are used merely to a reality
Body or operation are distinguished with another entity or operation, are deposited without necessarily requiring or implying between these entities or operation
In any this actual relation or order.Moreover, term " comprising ", "comprising" or its any other variant are intended to
Non-exclusive inclusion, so that process, method, article or equipment including a series of elements not only will including those
Element, but also including other elements that are not explicitly listed, or further include as this process, method, article or equipment
Intrinsic key element.In the absence of more restrictions, the key element limited by sentence " including ... ", it is not excluded that including
Also there are other identical element in the process of the key element, method, article or equipment.
Embodiment one
Refer to Fig. 1, an embodiment of the present invention provides it is a kind of predict lithium ion battery material chemical property emulation mode, its
In, the described method includes：
S1, obtain the lithium ion battery electrode material basic crystal parameters, build the crystal of the electrode material
Structural model；
S2, optimize the crystal structure model, obtains the minimum optimization crystal parameters of gross energy；Based on thermal insulation
Approximation method, hartree-fock self-consistent fields approximation method and density functional theory solve the Kohn-Sham equations of system, obtain
The minimum optimization crystal parameters of gross energy, the crystal built using the crystal parameters of optimization carry out next step meter
Calculate.
S3, according to it is described optimization crystal parameters construct optimization crystal；
S4, carry out energy band analysis to the optimization crystal, obtains the energy band for optimizing crystal, the density of states and the dynamics ginseng
Number；Here it can be using single electron approximation, periodically equivalent potential field approximation theory, energy band analysis is carried out to crystal, is solved
To energy band, the density of states and its kinetic parameter of the crystal；
S5, carry out phonon spectra calculating to the optimization crystal, obtains the thermodynamic parameter for optimizing crystal；
The composite electrode material of S6, synthesis with the optimization crystal parameters；
S7, using the composite electrode material build lithium ion battery instance model, and obtains the size of the lithium ion battery
Parameter；
S8, carry out the lithium ion battery charge and discharge cycles test, the test of battery surface Temperature Distribution and temperature rise curve survey
Examination；
Electrochemistry-thermal coupling model of S9, the structure lithium ion battery；
The validity of S10, the verification electrochemistry-thermal coupling model.
The above-mentioned emulation mode of the present invention is by the thermoelectrochemistry property of the micro-structural properties of electrode material and battery system
Combine, can effectively analyze the crystal structure, electrochemical properties and heat of Different electrodes material and its modified material
Mechanical property, and obtain lithium ion battery and emulate relevant parameter, these parameters are applied in the simulation model of battery level,
Can be setting for electrode material so as to realize chemical property and the thermal behavior of fast and accurately predicting lithium ion battery
The production of meter and actual battery provides theory support.Meanwhile the embodiment of the present invention is based on battery material computational theory and electrochemistry
Reaction mechanism, can adapt to different material systems, the lithium ion battery of different structure designs, has and has a wide range of application, efficiently
The advantages that accurate.
Preferably, electrochemistry-thermal coupling model of the structure lithium ion battery specifically includes：
According to the dimensional parameters of the thermodynamic parameter, the kinetic parameter and the lithium ion battery, based on charge conservation,
The conservation of energy and material conservation equation build the two-dimentional electrochemical model of standard of the lithium ion battery；
Three anode, membrane, cathode regions are marked off from the battery core thickness direction of the lithium ion battery, using finite element side
Method calculates the rate of heat production in the curve and charge and discharge process that the voltage in different multiplying charge and discharge process changes over time；
Build the three-dimensional thermal model of the lithium ion battery based on Bernadi equations, the heat source of the three-dimensional thermal model with it is described
Rate of heat production corresponds to, and the three-dimensional thermal model is carried out to calculate the temperature rise song for obtaining the lithium ion battery in charge and discharge process
Line, temperature profile data and average temperature data；
The average temperature data in the three-dimensional thermal model is set to temperature needed for the accurate two-dimentional electrochemical model
Parameter, realizes the bidirectional couple of electrochemical model and thermal model, so as to construct electrochemistry-thermal coupling of the lithium ion battery
Model.
Preferably, the validity of the verification electrochemistry-thermal coupling model includes：
Tested according to the charge and discharge cycles, obtain the lithium ion battery different discharge times corresponding the in practical situations
One discharge voltage and corresponding first charging voltage of different charging intervals；
According to the accurate two-dimentional electrochemical model, different discharge time corresponding second discharge voltages and different charging intervals are obtained
Corresponding second charging voltage；
Compare the first difference of first discharge voltage and second discharge voltage, first charging voltage and described the
Second difference of two charging voltages；
When first difference and the respective error range of the second difference are in the first default error range, then the electrification
- thermal coupling model meets the first condition for validity.
Preferably, the validity of the verification electrochemistry-thermal coupling model further comprises：
Tested according to the Temperature Distribution and the temperature rise curve, obtain the difference of the lithium ion battery in practical situations and put
Electric time corresponding first battery core temperature and corresponding second battery core temperature of different charging intervals；
According to the three-dimensional thermal model, obtain different discharge time corresponding 3rd battery core temperature and the different charging intervals are corresponding
4th battery core temperature；
Compare the 3rd difference of the first battery core temperature and the 3rd battery core temperature, the second battery core temperature and described the
4th difference of four battery core temperature；
When the 3rd difference and the 4th respective error range of difference are in the second default error range, then the electrification
- thermal coupling model meets the second condition for validity.
Preferably, the validity of the verification electrochemistry-thermal coupling model further comprises：
When the electrochemistry-thermal coupling model meets first condition for validity and second condition for validity at the same time, then institute
It is effective to state electrochemistry-thermal coupling model.
Preferably, it is described that the crystal structure model is optimized, obtain the minimum optimization crystal structure of gross energy
Parameter further comprises：
The crystal structure model is optimized, based on adiabatic approximation method, hartree-fock self-consistent fields approximation method and close
The Kohn-Sham equations that Functional Theory solves system are spent, obtain the minimum optimization crystal parameters of gross energy.
Preferably, the described first default error range and the second default error range are that worst error is less than or equal to
2% and root-mean-square error be less than or equal to 1%.
The prediction lithium ion battery material electricity for embodiment one that the present invention is further explained below in conjunction with specific embodiment
The emulation mode of chemical property realizes process.
Embodiment 1
The embodiment of the present invention 1 provides a kind of multiple dimensioned lithium ion based on first-principles calculations and electrochemistry-thermal coupling model
Battery material chemical property emulation mode, mainly includes the following steps that：
Obtain the basic crystal parameters of electrode material：Fluorophosphoric acid vanadium lithium anode material is used first, and fluorophosphoric acid vanadium lithium belongs to
Anorthic system, space group are, lattice parameter is a=0.53002nm, b=0.72601nm, c=0.51516nm.
Structure optimization is carried out to the tial crystalline structure model of fluorophosphoric acid vanadium lithium, obtains the minimum optimization crystal of gross energy
Structural parameters；Calculated using based on density functional theory (DFT) first-principles calculations software, while we further contemplate certainly
Revolve polarized exchange correlation function.The ultra-soft pseudo potential that Vanderbilt is proposed be used to describe ion-electron interaction.From being in harmony
The condition of convergence that field energy calculates is 1 × 10-6EV/ atoms.Block can and k dot grids convergence test the result shows that, when blocking
When can be 340eV, gross energy can reach 1 × 10-4The convergence of eV/cell.Sampled for the Brillouin zone of body phase, k points
Grid chooses 6 × 6 × 4 grids using Monkhors-pack methods.In view of strong interaction between the d orbital electron of vanadium,
DFT+U theories are taken into account in calculating, by the compound of the vanadium of document report in the prior art, take U=3eV, so that according to described
Optimize crystal parameters and construct optimization crystal, the optimization crystal structure obtained out is as shown in Fig. 2, wherein ac is ginseng
Coordinate is examined, its gross energy is minimum under this optimization crystal structure.
Crystal structure is optimized to fluorophosphoric acid vanadium lithium and carries out energy band analysis, it is close to obtain the energy band for optimizing crystal, state
Degree and kinetic parameter.In order to determine fluorophosphoric acid vanadium lithium material electronics structure, we calculate first along high symmetry point
The density of states (DOS) of the spinning polarized electron of the band structure of Brillouin zone and ferromagnetic phase.Corresponding result such as Fig. 3 and Fig. 4 institutes
Show.Fluorophosphoric acid vanadium lithium is semiconductor as can be seen from Figure 4, possesses energy（Energy）Interval EgapThe indirect belt of=1.635eV
Gap.1.63eV in the calculated value and other documents of the prior art very close to, but it is sure that, our calculating knot
Fruit 1.635eV is also smaller than experiment value, this is own limitations of the one side due to the density functional theory of standard, additionally, due to
The defects of LDA and GGA approximation theories are all there is band gap width is underestimated.In this experimental work of the invention, atom divides state
Density (PDOS) only shows the electronic state between -10 ~ 10eV, this is because the electronics of more low energy is not engaged in bonding mistake
Journey, so we do not pay attention in.By the energy of Fig. 4（Energy）With the density of states（Density of States（electrons/
ev））The electronic state at coordinate system it can be seen from the figure that top of valence band and conduction band bottom is mainly occupied by the V-3d tracks spun up, together
When also have the hybridism of part O-2p tracks and F-2p tracks, it means that material will have more during discharge and recharge
Good electrochemistry performance.In addition, the downward total electronic state that spins up and spin higher than -1eV（Total）It is inconsistent, accordingly
Magnetic moment be 2 μ B/ fluorophosphoric acid vanadium lithiums, this positive reaction has gone out the ferromagnetic phase structure of fluorophosphoric acid vanadium lithium.
Fluorophosphoric acid vanadium lithium ion battery instance model is built using the composite electrode material, and obtains the fluorophosphoric acid vanadium
The dimensional parameters of lithium ion battery；
It is bent that charge and discharge cycles test, the test of battery surface Temperature Distribution and temperature rise are carried out to the fluorophosphoric acid vanadium lithium ion battery
Line is tested；
Build electrochemistry-thermal coupling model of the fluorophosphoric acid vanadium lithium ion battery；
Verify the validity of the electrochemistry-thermal coupling model.
Embodiment 2
The embodiment of the present invention 2 provides a kind of multiple dimensioned lithium ion based on first-principles calculations and electrochemistry-thermal coupling model
The emulation mode of battery material chemical property, comprises the following steps：
Obtain the basic crystal parameters of electrode material：Fluorophosphoric acid vanadium lithium anode material is used first, and fluorophosphoric acid vanadium lithium belongs to
Anorthic system, space group are, lattice parameter is a=0.53002nm, b=0.72601nm, c=0.51516nm.
Structure optimization is carried out to the tial crystalline structure model of molybdenum disulfide cladding fluorophosphoric acid vanadium lithium, using general based on density
Letter theory (DFT) first-principles calculations software is calculated, while we further contemplate the exchange correlation function of spin polarization.
The ultra-soft pseudo potential that Vanderbilt is proposed be used to describe ion-electron interaction.The condition of convergence of self-consistent field energy balane
It is 1 × 10-6EV/ atoms.Block can and k dot grids convergence test the result shows that, when it is 340eV to block, gross energy can
To reach 1 × 10-4The convergence of eV/cell.Sampled for the Brillouin zone of body phase, k dot grids use Monkhors-
Pack methods choose 6 × 6 × 4 grids.It is taken into account in view of strong interaction, DFT+U theories between the d orbital electron of vanadium
In calculating, by the compound of the vanadium of document report, U=3eV is taken.Obtained optimization crystal structure is as shown in Figure 5.
To fluorophosphoric acid vanadium lithium optimization crystal structure carry out energy band analysis, Geometrical optimization the result shows that, LiVPO4F
(010) the V atoms on surface are in undersaturated condition, have and adsorb other atoms so as to keep the trend of stability.Therefore, as schemed
Shown in 5, it is observed that the phenomenon of carbon atom and undersaturated V atomic bondings.In LiVPO4F (010) surfaces and individual layer MoS2
Between there is obvious boundary layer, this shows that the interaction between them is non-covalent.Ironically, there are two S originals
Son is departing from individual layer MoS2And covalent bond is formed to reduce the unsaturation of carbon atom with carbon atom, cause individual layer MoS2S atom
Vacancy defect.This phenomenon explains MoS2Significantly reduce the modified LiVPO of carbon4F surface-actives the fact that, so as to improve
LiVPO4The electrochemical stability of F materials, test result indicates that, LiVPO4F (010)/C/MoS2(001) cycle performance
Have greatly improved.
LiVPO4F (010)/C/MoS2(001) interface bond strength can be calculated with adsorption energy (Ea)：
It is defined as follows:Esurface with MoS in formula2, EMoS2, Ec and Eclean surface are LiVPO respectively4F
(010) adsorption MoS2And carbon, MoS2(001) individual layer, carbon atom and LiVPO4The gross energy on F (010) surface.Adsorption energy meter
Calculate the result shows that LiVPO4F(010)/C/MoS2(001) adsorption energy of system is -2.53 eV/MoS2Molecule, this is further true
Accept LiVPO4F (010) adsorption carbon and individual layer MoS2With stability, while also indicate that MoS2After carbon coated is atom modified
LiVPO4F is spontaneous exothermic process.
Fig. 6 shows LiVPO4F (010)/C/MoS2(001) the differential charge density of system.It may be seen that V-C
Between C-S keys electron density raise, this represent them between be covalent bond, improve LiVPO4After the cladding of F (010) surface
Surface stability.In addition, in the LiVPO of carbon atom cladding4F (010) surfaces and individual layer MoS2It is extremely micro between interface
Electric charge transfer shows noncovalent interaction（Coulomb force or Van der Waals weak force）Decide the interaction at this interface.
In order to calculate MoS2Carbon after cladding is modified LiVPO4The change of the electrical conductivity of F (010) surface system, LiVPO4F
(010)/C 、LiVPO4F (010)/C/MoS2(001) total state density (DOS) of system and divide the density of states (PDOS) such as Fig. 7 and
Shown in Fig. 8.In terms of Fig. 8, LiVPO4F (010)/quantum state of the C systems near fermi level is by V-3d track-baseds.
LiVPO4F (010)/C systems are in MoS2After cladding, the 2p tracks of the S of introduction and the 3d tracks of Mo generate PDOS (Fig. 7)
Very big influences and greatly improves the electronic state near fermi level, as shown in Figure 9.In general, system
Electrical conductivity is proportional to the electronic state near fermi level.Therefore, we can drawing a conclusion from Fig. 9：MoS2Cladding
LiVPO can be improved4The electronic conductivity of F/C systems, this can be respectively 1.95 × 10 by the electrical conductivity of LVPF and M-LVPF-3
With 9.42 × 10-3 S m-1 are confirmed.The raising of electrical conductivity is conducive to improve MoS2Coat LiVPO4The high rate performance of F materials.Cause
This, these theoretical calculations explain the mechanism of M-LVPF chemical properties raising well.
Embodiment two
Figure 10 is referred to, the embodiment of the present invention also provides a kind of simulator for predicting lithium ion battery material chemical property,
Wherein, described device includes：
Crystal structure model builds module 10, obtains the basic crystal parameters of the electrode material of the lithium ion battery, structure
Build the crystal structure model of the electrode material；
Optimize crystal parameters and obtain module 20, the crystal structure model is optimized, it is minimum to obtain gross energy
Optimize crystal parameters；
Crystal structure module 30 is optimized, optimization crystal is constructed according to the optimization crystal parameters；
First computing module 40, energy band analysis is carried out to the optimization crystal, and it is close to obtain the energy band for optimizing crystal, state
Degree and kinetic parameter；
Second computing module 50, carries out phonon spectra calculating to the optimization crystal, obtains the thermodynamics for optimizing crystal
Parameter；
Synthesis module 60, composite electrode material of the synthesis with the optimization crystal parameters；
Battery sample model construction module 70, lithium ion battery instance model is built using the composite electrode material, and is obtained
The dimensional parameters of the lithium ion battery；
Test module 80, carries out the lithium ion battery charge and discharge cycles test, the test of battery surface Temperature Distribution and temperature
Rise curve test；
Electrochemistry-thermal coupling model construction module 90, builds electrochemistry-thermal coupling model of the lithium ion battery；
Authentication module 100, verifies the validity of the electrochemistry-thermal coupling model.
Preferably, the electrochemistry-thermal coupling model construction module 90 specifically includes：
Quasi- two dimension electrochemical model construction unit, according to the thermodynamic parameter, the kinetic parameter and the lithium-ion electric
The dimensional parameters in pond, the quasi- two dimension electricity of the lithium ion battery is built based on charge conservation, the conservation of energy and material conservation equation
Chemical model；
Computing unit, three anode, membrane, cathode regions are marked off from the battery core thickness direction of the lithium ion battery, are adopted
The production in the voltage curve and charge and discharge process that change over time in different multiplying charge and discharge process is calculated with finite element method
Hot speed；
Three Dimensional Thermal model construction unit, the three-dimensional thermal model of the lithium ion battery, the three-dimensional are built based on Bernadi equations
The heat source of thermal model is corresponding with the rate of heat production, and carrying out the calculating acquisition lithium ion battery to the three-dimensional thermal model is filling
Temperature rise curve, temperature profile data and average temperature data in discharge process；
Electrochemistry-thermal coupling model construction unit, the standard is set to by the average temperature data in the three-dimensional thermal model
Temperature parameter needed for two-dimentional electrochemical model, realizes the bidirectional couple of electrochemical model and thermal model, so as to construct institute
State electrochemistry-thermal coupling model of lithium ion battery.
Preferably, the authentication module 100 includes：
First charging/discharging voltage acquiring unit, tests according to the charge and discharge cycles, obtains the lithium ion battery in actual feelings
Different discharge time corresponding first discharge voltages and corresponding first charging voltage of different charging intervals under condition；
Second charging/discharging voltage acquiring unit, according to the accurate two-dimentional electrochemical model, obtains different discharge times corresponding the
Two discharge voltages and corresponding second charging voltage of different charging intervals；
First comparing unit, the first difference of first discharge voltage and second discharge voltage, described first are filled
Second difference of piezoelectric voltage and second charging voltage；
First condition for validity meets unit, when first difference and the respective error range of the second difference preset error first
In the range of when, then the electrochemistry-thermal coupling model meets the first condition for validity.
Preferably, the authentication module 100 further comprises：
First temperature acquiring unit, tests according to the Temperature Distribution and the temperature rise curve, obtains the lithium ion battery and exist
Corresponding first battery core temperature of different discharge times and corresponding second battery core temperature of different charging intervals under actual conditions；
Second temperature acquiring unit, according to the three-dimensional thermal model, obtain different discharge times corresponding 3rd battery core temperature and
Different charging intervals corresponding 4th battery core temperature；
3rd difference of the second comparing unit, the first battery core temperature and the 3rd battery core temperature, second electricity
4th difference of core temperature and the 4th battery core temperature；
Second condition for validity meets unit, when the 3rd difference and the 4th respective error range of difference preset error second
In the range of when, then the electrochemistry-thermal coupling model meets the second condition for validity.
Preferably, the authentication module 100 further comprises：
Effective judging unit, has when the electrochemistry-thermal coupling model meets first condition for validity and described second at the same time
During effect condition, then the electrochemistry-thermal coupling model is effective.
Preferably, the optimization crystal parameters obtain module 20 and further comprise：
The crystal structure model is optimized, based on adiabatic approximation method, hartree-fock self-consistent fields approximation method and close
The Kohn-Sham equations that Functional Theory solves system are spent, obtain the minimum optimization crystal parameters of gross energy.
Preferably, the described first default error range and the second default error range are that worst error is less than or equal to
2% and root-mean-square error be less than or equal to 1%.
In addition, predict the imitative of lithium ion battery material chemical property with reference to Fig. 1 to Fig. 9 embodiment of the present invention described
True method can be realized by the emulator of prediction lithium ion battery material chemical property.Figure 11 shows implementation of the present invention
The hardware architecture diagram of the emulator for the prediction lithium ion battery material chemical property that example provides.
The emulator of above-mentioned prediction lithium ion battery material chemical property can include processor 401 and be stored with
The memory 402 of computer program instructions.
Specifically, above-mentioned processor 401 can include central processing unit（CPU）, or specific integrated circuit
（Application Specific Integrated Circuit, ASIC）, or may be configured to implement implementation of the present invention
One or more integrated circuits of example.
Memory 402 can include the mass storage for data or instruction.For example it is unrestricted, memory
402 may include hard disk drive（Hard Disk Drive, HDD）, floppy disk, flash memory, CD, magneto-optic disk, tape or logical
Use universal serial bus（Universal Serial Bus, USB）The combination of driver or two or more the above.Closing
In the case of suitable, memory 402 may include the medium of removable or non-removable (or fixed).In a suitable case, store
Device 402 can be inside or outside data processing equipment.In a particular embodiment, memory 402 is nonvolatile solid state storage
Device.In a particular embodiment, memory 402 includes read-only storage（ROM）.In a suitable case, which can be mask
ROM, the programming ROM of programming（PROM）, erasable PROM（EPROM）, electric erasable PROM（EEPROM）, electrically-alterable ROM
（EAROM）Or the combination of flash memory or two or more the above.
Processor 401 is by reading and performing the computer program instructions stored in memory 402, to realize above-mentioned implementation
The emulation mode of any one prediction lithium ion battery material chemical property in example.
In one example, predict that the emulator of lithium ion battery material chemical property may also include communication interface
403 and bus 410.Wherein, as shown in figure 11, processor 401, memory 402, communication interface 403 are connected simultaneously by bus 410
Complete mutual communication.
Communication interface 403, is mainly used for realizing in the embodiment of the present invention between each module, device, unit and/or equipment
Communication.
Bus 410 includes hardware, software or both, will predict the emulator of lithium ion battery material chemical property
Component is coupled to each other together.For example unrestricted, bus may include accelerated graphics port（AGP）Or other figures are total
Line, enhancing Industry Standard Architecture（EISA）Bus, Front Side Bus（FSB）, super transmission（HT）Interconnection, Industry Standard Architecture（ISA）
Bus, infinite bandwidth interconnection, low pin count（LPC）Bus, memory bus, micro- channel architecture（MCA）Bus, peripheral assembly are mutual
Even（PCI）Bus, PCI-Express（PCI-X）Bus, Serial Advanced Technology Attachment（SATA）Bus, video electronics standard association
Can be local（VLB）The combination of bus or other suitable buses or two or more the above.In a suitable case,
Bus 410 may include one or more buses.Although specific bus has been described and illustrated in the embodiment of the present invention, the present invention examines
Consider any suitable bus or interconnection.
The emulator of the prediction lithium ion battery material chemical property can be based on the webmaster for getting cell to be measured
Performance indicator, performs the emulation mode of the prediction lithium ion battery material chemical property in the embodiment of the present invention, so as to fulfill
With reference to the emulation mode of the prediction lithium ion battery material chemical properties described of Fig. 1 to 9.
In addition, with reference to the emulation mode of the prediction lithium ion battery material chemical property in above-described embodiment, the present invention
Embodiment can provide a kind of computer-readable recording medium to realize.Computer journey is stored with the computer-readable recording medium
Sequence instructs；The computer program instructions realize any one prediction lithium ion battery in above-described embodiment when being executed by processor
The emulation mode of material electrochemical performance.
It should be clear that the invention is not limited in particular configuration described above and shown in figure and processing.
For brevity, it is omitted here the detailed description to known method.In the above-described embodiments, some tools have been described and illustrated
The step of body, is as example.But procedure of the invention is not limited to described and illustrated specific steps, this area
Technical staff can be variously modified, change and add after the spirit of the present invention is understood, or suitable between changing the step
Sequence.
Functional block shown in structures described above block diagram can be implemented as hardware, software, firmware or their group
Close.When realizing in hardware, it may, for example, be electronic circuit, application-specific integrated circuit（ASIC）, appropriate firmware, insert
Part, function card etc..When being realized with software mode, element of the invention is used to perform program or the generation of required task
Code section.Either code segment can be stored in machine readable media program or the data-signal by being carried in carrier wave is passing
Defeated medium or communication links are sent." machine readable media " can include any medium for being capable of storage or transmission information.
The example of machine readable media includes electronic circuit, semiconductor memory devices, ROM, flash memory, erasable ROM（EROM）, it is soft
Disk, CD-ROM, CD, hard disk, fiber medium, radio frequency（RF）Link, etc..Code segment can be via such as internet, inline
The computer network of net etc. is downloaded.
It should also be noted that, the exemplary embodiment referred in the present invention, is retouched based on a series of step or device
State certain methods or system.But the present invention is not limited to the order of above-mentioned steps, that is to say, that can be according in embodiment
The order referred to performs step, may also be distinct from that the order in embodiment, or some steps perform at the same time.
The above description is merely a specific embodiment, it is apparent to those skilled in the art that,
For convenience of description and succinctly, the specific work process of the system of foregoing description, module and unit, may be referred to preceding method
Corresponding process in embodiment, details are not described herein.It is to be understood that protection scope of the present invention is not limited thereto, it is any to be familiar with
Those skilled in the art the invention discloses technical scope in, various equivalent modifications or substitutions can be readily occurred in,
These modifications or substitutions should be covered by the protection scope of the present invention.
Claims (10)
- A kind of 1. emulation mode for predicting lithium ion battery material chemical property, it is characterised in that the described method includes：The basic crystal parameters of the electrode material of the lithium ion battery are obtained, build the crystal structure of the electrode material Model；The crystal structure model is optimized, obtains the minimum optimization crystal parameters of gross energy；Optimization crystal is constructed according to the optimization crystal parameters；Energy band analysis is carried out to the optimization crystal, obtains energy band, the density of states and the kinetic parameter for optimizing crystal；Phonon spectra calculating is carried out to the optimization crystal, obtains the thermodynamic parameter for optimizing crystal；Composite electrode material of the synthesis with the optimization crystal parameters；Lithium ion battery instance model is built using the composite electrode material, and obtains the size ginseng of the lithium ion battery Number；Charge and discharge cycles test, the test of battery surface Temperature Distribution and temperature rise curve test are carried out to the lithium ion battery；Build electrochemistry-thermal coupling model of the lithium ion battery；Verify the validity of the electrochemistry-thermal coupling model.
- 2. the emulation mode of prediction lithium ion battery material chemical property according to claim 1, it is characterised in that institute State and build electrochemistry-thermal coupling model of the lithium ion battery and specifically include：According to the dimensional parameters of the thermodynamic parameter, the kinetic parameter and the lithium ion battery, based on charge conservation, The conservation of energy and material conservation equation build the two-dimentional electrochemical model of standard of the lithium ion battery；Three anode, membrane, cathode regions are marked off from the battery core thickness direction of the lithium ion battery, using finite element side Method calculates the rate of heat production in the curve and charge and discharge process that the voltage in different multiplying charge and discharge process changes over time；Build the three-dimensional thermal model of the lithium ion battery based on Bernadi equations, the heat source of the three-dimensional thermal model with it is described Rate of heat production corresponds to, and the three-dimensional thermal model is carried out to calculate the temperature rise song for obtaining the lithium ion battery in charge and discharge process Line, temperature profile data and average temperature data；The average temperature data in the three-dimensional thermal model is set to temperature needed for the accurate two-dimentional electrochemical model Parameter, realizes the bidirectional couple of electrochemical model and thermal model, so as to construct electrochemistry-thermal coupling of the lithium ion battery Model.
- 3. the emulation mode of prediction lithium ion battery material chemical property according to claim 2, it is characterised in that institute State and verify that the validity of the electrochemistry-thermal coupling model includes：Tested according to the charge and discharge cycles, obtain the lithium ion battery different discharge times corresponding the in practical situations One discharge voltage and corresponding first charging voltage of different charging intervals；According to the accurate two-dimentional electrochemical model, different discharge time corresponding second discharge voltages and different charging intervals are obtained Corresponding second charging voltage；Compare the first difference of first discharge voltage and second discharge voltage, first charging voltage and described the Second difference of two charging voltages；When first difference and the respective error range of the second difference are in the first default error range, then the electrification - thermal coupling model meets the first condition for validity.
- 4. the emulation mode of prediction lithium ion battery material chemical property according to claim 3, it is characterised in that institute State and verify that the validity of the electrochemistry-thermal coupling model further comprises：Tested according to the Temperature Distribution and the temperature rise curve, obtain the difference of the lithium ion battery in practical situations and put Electric time corresponding first battery core temperature and corresponding second battery core temperature of different charging intervals；According to the three-dimensional thermal model, obtain different discharge time corresponding 3rd battery core temperature and the different charging intervals are corresponding 4th battery core temperature；Compare the 3rd difference of the first battery core temperature and the 3rd battery core temperature, the second battery core temperature and described the 4th difference of four battery core temperature；When the 3rd difference and the 4th respective error range of difference are in the second default error range, then the electrification - thermal coupling model meets the second condition for validity.
- 5. the emulation mode of prediction lithium ion battery material chemical property according to claim 3, it is characterised in that institute State and verify that the validity of the electrochemistry-thermal coupling model further comprises：When the electrochemistry-thermal coupling model meets first condition for validity and second condition for validity at the same time, then institute It is effective to state electrochemistry-thermal coupling model.
- 6. the emulation mode of prediction lithium ion battery material chemical property according to claim 1, it is characterised in that institute State and the crystal structure model is optimized, obtain the minimum optimization crystal parameters of gross energy and further comprise：The crystal structure model is optimized, based on adiabatic approximation method, hartree-fock self-consistent fields approximation method and close The Kohn-Sham equations that Functional Theory solves system are spent, obtain the minimum optimization crystal parameters of gross energy.
- 7. the emulation mode of prediction lithium ion battery material chemical property according to claim 5, it is characterised in that institute State the first default error range and the second default error range is worst error less than or equal to 2% and root-mean-square error is small In equal to 1%.
- 8. a kind of simulator for predicting lithium ion battery material chemical property, it is characterised in that described device includes：Crystal structure model builds module, obtains the basic crystal parameters of the electrode material of the lithium ion battery, structure The crystal structure model of the electrode material；Optimize crystal parameters and obtain module, the crystal structure model is optimized, it is minimum most to obtain gross energy Optimize crystal parameters；Crystal structure module is optimized, optimization crystal is constructed according to the optimization crystal parameters；First computing module, energy band analysis is carried out to the optimization crystal, obtains the energy band for optimizing crystal, the density of states And kinetic parameter；Second computing module, phonon spectra calculating is carried out to the optimization crystal, obtains the thermodynamics ginseng for optimizing crystal Number；Synthesis module, composite electrode material of the synthesis with the optimization crystal parameters；Battery sample model construction module, lithium ion battery instance model is built using the composite electrode material, and obtains institute State the dimensional parameters of lithium ion battery；Test module, carries out the lithium ion battery charge and discharge cycles test, the test of battery surface Temperature Distribution and temperature rise Curve is tested；Electrochemistry-thermal coupling model construction module, builds electrochemistry-thermal coupling model of the lithium ion battery；Authentication module, verifies the validity of the electrochemistry-thermal coupling model.
- A kind of 9. emulator for predicting lithium ion battery material chemical property, it is characterised in that including：At least one processing Device, at least one processor and the computer program instructions being stored in the memory, when the computer program instructions The method as any one of claim 1-7 is realized when being performed by the processor.
- 10. a kind of computer-readable recording medium, is stored thereon with computer program instructions, it is characterised in that when the calculating The method as any one of claim 1-7 is realized when machine programmed instruction is executed by processor.
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| WO2024077587A1 (en) * | 2022-10-14 | 2024-04-18 | 宁德时代新能源科技股份有限公司 | Battery performance prediction method, and battery performance distribution prediction method |
| CN118072891A (en) * | 2024-04-22 | 2024-05-24 | 远景睿泰动力技术(上海)有限公司 | Method and device for designing material scheme of battery cell and related equipment |
| CN118072891B (en) * | 2024-04-22 | 2024-08-02 | 远景睿泰动力技术(上海)有限公司 | Method and device for designing material scheme of battery cell and related equipment |
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