CN118969156A - A method and device for calculating properties of positive electrode materials of lithium battery - Google Patents
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- 238000000034 method Methods 0.000 title claims abstract description 46
- WHXSMMKQMYFTQS-UHFFFAOYSA-N Lithium Chemical compound [Li] WHXSMMKQMYFTQS-UHFFFAOYSA-N 0.000 title claims abstract description 37
- 229910052744 lithium Inorganic materials 0.000 title claims abstract description 37
- 239000007774 positive electrode material Substances 0.000 title claims abstract description 35
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- 239000007772 electrode material Substances 0.000 abstract description 2
- 239000010405 anode material Substances 0.000 description 12
- 239000010406 cathode material Substances 0.000 description 6
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- 238000004590 computer program Methods 0.000 description 2
- BERDEBHAJNAUOM-UHFFFAOYSA-N copper(I) oxide Inorganic materials [Cu]O[Cu] BERDEBHAJNAUOM-UHFFFAOYSA-N 0.000 description 2
- KRFJLUBVMFXRPN-UHFFFAOYSA-N cuprous oxide Chemical compound [O-2].[Cu+].[Cu+] KRFJLUBVMFXRPN-UHFFFAOYSA-N 0.000 description 2
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Abstract
A calculation method and device for the property of the positive electrode material of a lithium battery relate to the technical field of calculation of the property of electrode materials, and the method optimizes the configuration of an initial unit cell structure and carries out self-consistent calculation processing to obtain a ground state wave function and an orbit eigenvalue; setting an initial electron shielding potential according to the orbit eigenvalue and the atomic coordinate, and initializing a Kohn-sham orbit coefficient matrix, an overlapping matrix and a density matrix; calculating to obtain a summed occupancy matrix through tensor calculation strategies; iterative second-order linear perturbation is carried out on the initial electron shielding potential through setting form parameters; until the set form parameter reaches the convergence limit, acquiring the electron shielding potential and the slope of the corresponding point at the moment; according to the atomic coordinates, calculating to obtain electronic stress; and calculating to obtain the set performance parameters of the positive electrode material by setting a calculation strategy. The invention can dynamically adjust the electron shielding potential in the calculation process to compensate the self-interaction error, thereby providing more accurate calculation of the electronic structure.
Description
Technical Field
The invention relates to the technical field of electrode material property calculation, in particular to a method and a device for calculating the property of a lithium battery anode material.
Background
Lithium batteries play a vital role in modern energy storage devices, particularly in the fields of portable electronic devices, electric automobiles, and the like. The positive electrode material, which is one of the core components of lithium batteries, is designed and found to directly affect the performance, life and safety of the battery. In order to develop efficient cathode materials, computer virtual screening and computing are widely applied, and particularly, a first-principle computing method is adopted. The calculation methods are based on the basic law of quantum mechanics, and the electronic structure and related properties of the material are accurately predicted theoretically without depending on experimental parameters.
At present, although the first principle calculation is excellent in the study of material science, the application process has some limitations, especially Self-interaction errors (Self-Interaction Error, SIE). This error is due to the fact that electrons are not completely cancelled out under self-interaction, resulting in deviation of the calculation result of the electronic structure from the actual situation. Specifically, self-interaction errors can make electron density distribution inaccurate, affect the energy level distribution and band gap prediction, and further affect the conductivity, stability and other critical properties of the material.
Therefore, how to invent a calculation method for the property of the lithium battery anode material, which can dynamically adjust the electron shielding potential in the calculation process, compensate the self-interaction error, and provide more accurate calculation of the electronic structure, becomes a problem to be solved urgently.
Disclosure of Invention
Therefore, the invention provides a method and a device for calculating the property of a lithium battery anode material, which can dynamically adjust the electron shielding potential in the calculation process to compensate the self-interaction error, thereby providing more accurate calculation of an electronic structure and obviously improving the accuracy of a calculation result on the premise of not obviously increasing the calculation amount.
In order to achieve the above object, the present invention provides the following technical solutions: a calculation method for the properties of a lithium battery anode material comprises the following steps:
inputting an initial unit cell structure into setting calculation software, and carrying out configuration optimization on the initial unit cell structure through setting optimization strategies; self-consistent calculation processing is carried out on the optimized configuration, and a ground state wave function and an orbit eigenvalue are obtained;
Setting an initial electron shielding potential according to the orbit eigenvalue and the atomic coordinate, and initializing a Kohn-sham orbit coefficient matrix, an overlapping matrix and a density matrix;
Calculating to obtain a summed occupancy matrix through tensor calculation strategies; performing second-order linear perturbation on the initial electron shielding potential through setting form parameters; carrying out iterative computation by substituting a plurality of set form parameter values until the set form parameter reaches a convergence limit, stopping iteration, and obtaining the electron shielding potential and the slope of a corresponding point at the moment;
when the second-order linear perturbation processing is completed, calculating to obtain electronic stress according to the atomic coordinates;
and according to the electronic stress, calculating to obtain the set performance parameters of the positive electrode material by setting a calculation strategy.
As a preferred scheme of the method for calculating the properties of the positive electrode material of the lithium battery, in the process of calculating the set performance parameters of the positive electrode material by setting a calculation strategy, the calculation steps of the set performance parameters are as follows:
According to the electronic stress, carrying out the self-consistent calculation processing to obtain a molecular track list; according to the molecular orbit list, calculating to obtain a band gap;
calculating to obtain the balance discharge rate under the set potential difference through a balance discharge rate calculation strategy; performing linear fitting on the balanced discharge rate to obtain a final balanced discharge rate;
the mobility is calculated by a mobility calculation strategy.
As a preferred scheme of the method for calculating the properties of the positive electrode material of the lithium battery, in the process of calculating and obtaining the summed occupancy matrix through the tensor calculation strategies, the expression of the tensor calculation strategy is as follows:
；
in the formula, Constructing a left vector for the wave function on the I-th track base; A density operator corresponding to spin/sigma; constructing a right vector for the wave function on the I track base; , spin\sigma and integral wave function on the I-th bar respectively; on the m-th track base The wave function of the spin constitutes the left vector; at the ith wave function center A combination coefficient of spins; m and i represent the position coordinates of the center of the wave function.
As a preferred scheme of the calculation method of the anode material property of the lithium battery, in the process of performing second-order linear perturbation on the initial electron shielding potential by setting form parameters, the expression of the second-order linear perturbation is as follows:
；
In the formula, Is the orbit action coefficient; is a spin operator; , c, d, e are the position labels of the rows and columns of the partial occupancy number matrix; Is the total energy of the system; To at the same time Coordinate parameters under orbit action coefficients; is the matrix element of P on the I-th wave function; matrix elements of Q on the I-th wave function; Meaning that spin other than sigma is distinguished; Is the sign of the partial derivative; for P on the I-th wave function Values on row, f; To at the same time Coordinate parameters under orbit action coefficients; for P on the I-th wave function Values on row, c; To at the same time Coordinate parameters under orbit action coefficients; for P on the I-th wave function Values on row, e column; To at the same time Coordinate parameters under orbit action coefficients.
As a preferred scheme of the calculation method of the anode material property of the lithium battery, the calculation formula of the electronic stress is as follows:
；
In the formula, Is a three-dimensional coordinate; To at the same time In the coordinate position of the base plate,The unit cell stress corresponding to the convergence time-limited form parameter value; Overlapping matrix elements for occupying a number; Is the total energy at the value of P, Q.
The invention also provides a lithium battery anode material property calculating device, which is based on the lithium battery anode material property calculating method, and comprises the following steps:
The configuration optimization and self-consistent calculation module is used for inputting the initial unit cell structure into setting calculation software and carrying out configuration optimization on the initial unit cell structure through setting optimization strategies; self-consistent calculation processing is carried out on the optimized configuration, and a ground state wave function and an orbit eigenvalue are obtained;
The matrix initializing module is used for setting initial electron shielding potential according to the orbit eigenvalue and the atomic coordinate, and initializing a Kohn-sham orbit coefficient matrix, an overlapping matrix and a density matrix;
The second-order linear perturbation iteration calculation module is used for calculating to obtain a summed occupation matrix through tensor calculation strategies; performing second-order linear perturbation on the initial electron shielding potential through setting form parameters; carrying out iterative computation by substituting a plurality of set form parameter values until the set form parameter reaches a convergence limit, stopping iteration, and obtaining the electron shielding potential and the slope of a corresponding point at the moment;
the electronic stress acquisition module is used for calculating and acquiring electronic stress according to the atomic coordinates when the second-order linear perturbation processing is completed;
And the material performance parameter calculation module is used for calculating and obtaining the set performance parameters of the positive electrode material through a set calculation strategy according to the electronic stress.
As a preferred embodiment of the device for calculating the property of a positive electrode material of a lithium battery, in the material property parameter calculation module, the calculation submodule includes:
The band gap calculation sub-module is used for carrying out the self-consistent calculation processing according to the electronic stress to obtain a molecular track list; according to the molecular orbit list, calculating to obtain a band gap;
the balance discharge rate calculation sub-module is used for calculating and obtaining the balance discharge rate under the set potential difference through a balance discharge rate calculation strategy; performing linear fitting on the balanced discharge rate to obtain a final balanced discharge rate;
and the mobility calculation sub-module is used for calculating and obtaining the mobility through a mobility calculation strategy.
As a preferred solution of the lithium battery cathode material property calculating device, in the second-order linear perturbation iteration calculating module, in the process of calculating and obtaining the summed occupancy matrix through the tensor calculating strategies, the expression of the tensor calculating strategies is as follows:
；
In the formula, Constructing a left vector for the wave function on the I-th track base; A density operator corresponding to spin/sigma; constructing a right vector for the wave function on the I track base; , spin\sigma and integral wave function on the I-th bar respectively; on the m-th track base The wave function of the spin constitutes the left vector; at the ith wave function center A combination coefficient of spins; m and i represent the position coordinates of the center of the wave function.
As a preferred solution of the lithium battery cathode material property computing device, in the second-order linear perturbation iterative computing module, in a process of performing second-order linear perturbation on the initial electron shielding potential by setting form parameters, an expression of the second-order linear perturbation is as follows:
；
In the formula, Is the orbit action coefficient; is a spin operator; , c, d, e are the position labels of the rows and columns of the partial occupancy number matrix; Is the total energy of the system; To at the same time Coordinate parameters under orbit action coefficients; is the matrix element of P on the I-th wave function; matrix elements of Q on the I-th wave function; Meaning that spin other than sigma is distinguished; Is the sign of the partial derivative; for P on the I-th wave function Values on row, f; To at the same time Coordinate parameters under orbit action coefficients; for P on the I-th wave function Values on row, c; To at the same time Coordinate parameters under orbit action coefficients; for P on the I-th wave function Values on row, e column; To at the same time Coordinate parameters under orbit action coefficients.
As a preferred solution of the lithium battery anode material property calculating device, in the electronic stress obtaining module, the calculation formula of the electronic stress is as follows:
；
In the formula, Is a three-dimensional coordinate; To at the same time In the coordinate position of the base plate,The unit cell stress corresponding to the convergence time-limited form parameter value; Overlapping matrix elements for occupying a number; Is the total energy at the value of P, Q.
The invention has the following advantages: inputting an initial unit cell structure into setting calculation software, and carrying out configuration optimization on the initial unit cell structure through setting optimization strategies; self-consistent calculation processing is carried out on the optimized configuration, and a ground state wave function and an orbit eigenvalue are obtained; setting an initial electron shielding potential according to the orbit eigenvalue and the atomic coordinate, and initializing a Kohn-sham orbit coefficient matrix, an overlapping matrix and a density matrix; calculating to obtain a summed occupancy matrix through tensor calculation strategies; performing second-order linear perturbation on the initial electron shielding potential through setting form parameters; carrying out iterative computation by substituting a plurality of set form parameter values until the set form parameter reaches a convergence limit, stopping iteration, and obtaining the electron shielding potential and the slope of a corresponding point at the moment; when the second-order linear perturbation processing is completed, calculating to obtain electronic stress according to the atomic coordinates; and according to the electronic stress, calculating to obtain the set performance parameters of the positive electrode material by setting a calculation strategy. The calculation steps of the set performance parameters are as follows: according to the electronic stress, carrying out the self-consistent calculation processing to obtain a molecular track list; according to the molecular orbit list, calculating to obtain a band gap; calculating to obtain the balance discharge rate under the set potential difference through a balance discharge rate calculation strategy; performing linear fitting on the balanced discharge rate to obtain a final balanced discharge rate; the mobility is calculated by a mobility calculation strategy. The invention dynamically adjusts the electron shielding potential during the calculation process to compensate for self-interaction errors, thereby providing more accurate calculation of the electronic structure. Meanwhile, the accuracy of the calculation result can be obviously improved on the premise of not obviously increasing the calculation amount. The invention not only can accurately calculate the electronic structure, but also can effectively predict the properties of the anode material related to the electronic structure, such as band gap, balanced discharge rate, average electron mobility and the like. This is of great importance for the development of positive electrode materials.
Drawings
In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the drawings used in the description of the embodiments or the prior art will be briefly described below. It will be apparent to those skilled in the art from this disclosure that the drawings described below are merely exemplary and that other embodiments may be derived from the drawings provided without undue effort.
The structures, proportions, sizes, etc. shown in the present specification are shown only for the purposes of illustration and description, and are not intended to limit the scope of the invention, which is defined by the claims, so that any structural modifications, changes in proportions, or adjustments of sizes, which do not affect the efficacy or the achievement of the present invention, should fall within the scope of the invention.
Fig. 1 is a flow chart of a calculation method for the properties of a positive electrode material of a lithium battery according to embodiment 1 of the present invention;
fig. 2 is a schematic diagram of a device for calculating the positive electrode material properties of a lithium battery according to embodiment 2 of the present invention.
Detailed Description
Other advantages and advantages of the present invention will become apparent to those skilled in the art from the following detailed description, which, by way of illustration, is to be read in connection with certain specific embodiments, but not all embodiments. All other embodiments, which can be made by those skilled in the art based on the embodiments of the invention without making any inventive effort, are intended to be within the scope of the invention.
Example 1
Referring to fig. 1, embodiment 1 of the present invention provides a method for calculating the properties of a positive electrode material of a lithium battery, comprising the following steps:
S1, inputting an initial unit cell structure into set calculation software, and carrying out configuration optimization on the initial unit cell structure through a set optimization strategy; self-consistent calculation processing is carried out on the optimized configuration, and a ground state wave function and an orbit eigenvalue are obtained;
S2, setting an initial electron shielding potential according to the intrinsic value of the orbit and the atomic coordinates, and initializing a Kohn-sham orbit coefficient matrix, an overlapping matrix and a density matrix;
S3, calculating to obtain a summed occupation matrix through tensor calculation strategies; performing second-order linear perturbation on the initial electron shielding potential through setting form parameters; carrying out iterative computation by substituting a plurality of set form parameter values until the set form parameter reaches a convergence limit, stopping iteration, and obtaining the electron shielding potential and the slope of a corresponding point at the moment;
s4, when the second-order linear perturbation processing is completed, calculating to obtain electronic stress according to the atomic coordinates;
s5, according to the electronic stress, calculating to obtain the set performance parameters of the positive electrode material through setting a calculation strategy.
In this embodiment, in step S1, the initial unit cell structure is input into a set calculation software, and configuration optimization is performed on the initial unit cell structure through a set optimization strategy; self-consistent calculation processing is carried out on the optimized configuration, and a ground state wave function and an orbit eigenvalue are obtained;
Specifically, taking Cu2O in an orthorhombic system as an example, the primitive cell contains 6 atoms, and the lattice constant is a=b=c=4.25a, \alpha= \beta= \gamma=90; inputting an initial unit cell structure into first principle computing software CP2K, performing configuration optimization by using TZV P basis groups and PBE functional, and performing self-consistent computation again to obtain a ground state wave function and an orbit eigenvalue.
In this embodiment, in step S2, an initial electron shielding potential is set according to the orbit eigenvalue and the atomic coordinate, and a Kohn-sham orbit coefficient matrix, an overlap matrix and a density matrix are initialized;
Specifically, the atomic coordinates and the ground state wave function just before are used as initial conditions, and the initial electron shielding potential is set to be 1e-10. Simultaneously initializing a Kohn-sham orbit coefficient matrix C, an overlap matrix S and a density matrix D. Wherein initializing a Kohn-sham orbital coefficient matrix C uses isolated atomic orbital coefficients of Cu and O atoms; the overlap matrix S is set to 1.e-20; the density matrix uses an initial value of 0.21 for the track overlap of Cu and O.
In this embodiment, in step S3, the summed occupancy matrix is obtained by calculating the policy through tensor;
Specifically, the tensor calculation policy has the following expression:
；
in the formula, Constructing a left vector for the wave function on the I-th track base; A density operator corresponding to spin/sigma; constructing a right vector for the wave function on the I track base; , spin\sigma and integral wave function on the I-th bar respectively; on the m-th track base The wave function of the spin constitutes the left vector; at the ith wave function center A combination coefficient of spins; m and i represent the position coordinates of the center of the wave function.
In this embodiment, the second-order linear perturbation is performed on the initial electron shielding potential by setting a form parameter; carrying out iterative computation by substituting a plurality of set form parameter values until the set form parameter reaches a convergence limit, stopping iteration, and obtaining the electron shielding potential and the slope of a corresponding point at the moment;
Specifically, the initial value of P is set to be 1.E-20, and the value range of Q is set to be 0, 0.5; setting 20 grid points for the value of Q, sequentially carrying the grid point values of Q, and calculating the electron shielding potential; finding the minimum value, solving the slope of the corresponding point, and taking the point as the next initial value of Q; and (3) carrying out the same operation on the P, iterating until the convergence limit is 1.E-20, iterating the parameters P and Q until the convergence limit is reached, and outputting the values of the P and the Q at the moment to be 0.113,0.23.
Wherein, the expression of the second-order linear perturbation is:
；
In the formula, Is the orbit action coefficient; is a spin operator; , c, d, e are the position labels of the rows and columns of the partial occupancy number matrix; Is the total energy of the system; To at the same time Coordinate parameters under orbit action coefficients; is the matrix element of P on the I-th wave function; matrix elements of Q on the I-th wave function; Meaning that spin other than sigma is distinguished; Is the sign of the partial derivative; for P on the I-th wave function Values on row, f; To at the same time Coordinate parameters under orbit action coefficients; for P on the I-th wave function Values on row, c; To at the same time Coordinate parameters under orbit action coefficients; for P on the I-th wave function Values on row, e column; To at the same time Coordinate parameters under orbit action coefficients.
In this embodiment, in step S4, when the second-order linear perturbation processing is completed, an electronic stress is obtained by calculation according to an atomic coordinate;
specifically, the calculation formula of the electronic stress is as follows:
；
In the formula, Is a three-dimensional coordinate; To at the same time In the coordinate position of the base plate,The unit cell stress corresponding to the convergence time-limited form parameter value; Overlapping matrix elements for occupying a number; Is the total energy at the value of P, Q.
In this embodiment, in step S5, according to the electronic stress, the set performance parameter of the positive electrode material is obtained by calculating through a set calculation strategy.
Specifically, the calculation steps of the set performance parameters are as follows:
S51, carrying out self-consistent calculation processing according to the electronic stress to obtain a molecular track list; according to the molecular orbit list, calculating to obtain a band gap;
Specifically, according to the stress at the moment, self-consistent calculation is carried out, and a molecular orbit list { e_i }; wherein the difference between the eigenvalues of the lowest unoccupied and highest occupied orbitals e_m and e_m-1 is the bandgap, e_m is 0.72eV, e_m-1 is 0.21eV, bandgap is 0.51eV, mobility in Cu2O =0.013。
S52, calculating and obtaining the balance discharge rate under the set potential difference through a balance discharge rate calculation strategy; performing linear fitting on the balanced discharge rate to obtain a final balanced discharge rate;
Specifically, calculating the balance discharge rate under different V values through a balance discharge rate calculation strategy, and performing linear fitting to obtain the final balance discharge rate;
；
In the formula, Is mobility; v is the potential difference, set to 3V; d is the equilibrium discharge distance, here the value is 2.36A of the optimized Cu-O bond length.
And S53, calculating to obtain the mobility through a mobility calculation strategy.
Specifically, the mobility calculation formula is:
；
wherein m is the effective mass, and the energy band slope at the k point in the step S51 is calculated to be 0.33; e is the electron charge constant; Is the effective mass of the corresponding electron.
In one possible implementation, the test was performed in comparison using two experimentally reported spinel-type LiMn2O4 structures containing surface and bulk defects:
configuration optimization was first performed using TZV P basis set, PBE functional, as a comparison of the general method of SASP calculation and general direct calculation of the corresponding values. The potential difference is set to 3.5V here, which, for the accuracy of the calculation, the k-point is set to 3 x 3, and a Mongolian coomassie-park sampling method is adopted. Comparing the band gap, average discharge rate and average electron mobility results of the commonly used PBE functional, the HSE functional and the commonly used mode of directly outputting a molecular orbital list after self-consistent calculation by using a calculation method (SASP), and comparing the band gaps with experimental values; the results are shown in tables 1 and 2:
TABLE 1 results of Property parameters of LiMnO4-1
TABLE 2 results of Property parameters of LiMnO4-2
The results show that the method provided by the invention has accurate description on the band gap, the balanced discharge rate and the mobility comparison experimental value, and the calculation time is not increased significantly. The result obtained by common self-consistent calculation by using PBE or HSE functional is distorted, and the error value is output in a certain proportion, and the calculation time of the HSE functional method is more than 10 times of that of the invention.
In summary, the invention inputs the initial unit cell structure into the set calculation software, and performs configuration optimization on the initial unit cell structure through a set optimization strategy; self-consistent calculation processing is carried out on the optimized configuration, and a ground state wave function and an orbit eigenvalue are obtained; setting an initial electron shielding potential according to the orbit eigenvalue and the atomic coordinate, and initializing a Kohn-sham orbit coefficient matrix, an overlapping matrix and a density matrix; calculating to obtain a summed occupancy matrix through tensor calculation strategies; performing second-order linear perturbation on the initial electron shielding potential through setting form parameters; carrying out iterative computation by substituting a plurality of set form parameter values until the set form parameter reaches a convergence limit, stopping iteration, and obtaining the electron shielding potential and the slope of a corresponding point at the moment; when the second-order linear perturbation processing is completed, calculating to obtain electronic stress according to the atomic coordinates; and according to the electronic stress, calculating to obtain the set performance parameters of the positive electrode material by setting a calculation strategy. The calculation steps of the set performance parameters are as follows: according to the electronic stress, carrying out the self-consistent calculation processing to obtain a molecular track list; according to the molecular orbit list, calculating to obtain a band gap; calculating to obtain the balance discharge rate under the set potential difference through a balance discharge rate calculation strategy; performing linear fitting on the balanced discharge rate to obtain a final balanced discharge rate; the mobility is calculated by a mobility calculation strategy. The invention dynamically adjusts the electron shielding potential during the calculation process to compensate for self-interaction errors, thereby providing more accurate calculation of the electronic structure. Meanwhile, the accuracy of the calculation result can be obviously improved on the premise of not obviously increasing the calculation amount. The invention not only can accurately calculate the electronic structure, but also can effectively predict the properties of the anode material related to the electronic structure, such as band gap, balanced discharge rate, average electron mobility and the like. This is of great importance for the development of positive electrode materials.
It should be noted that the method of the embodiments of the present disclosure may be performed by a single device, such as a computer or a server. The method of the embodiment can also be applied to a distributed scene, and is completed by mutually matching a plurality of devices. In the case of such a distributed scenario, one of the devices may perform only one or more steps of the methods of embodiments of the present disclosure, the devices interacting with each other to accomplish the methods.
It should be noted that the foregoing describes some embodiments of the present disclosure. In some cases, the recited acts or steps may be performed in a different order than in the embodiments described above and still achieve desirable results. In addition, the processes depicted in the accompanying figures do not necessarily require the particular order shown, or sequential order, to achieve desirable results. In some embodiments, multitasking and parallel processing are also possible or may be advantageous.
Example 2
Referring to fig. 2, embodiment 2 of the present invention further provides a device for calculating the properties of a positive electrode material of a lithium battery, including:
The configuration optimization and self-consistent calculation module 001 is used for inputting the initial unit cell structure into setting calculation software, and performing configuration optimization on the initial unit cell structure through setting optimization strategies; self-consistent calculation processing is carried out on the optimized configuration, and a ground state wave function and an orbit eigenvalue are obtained;
a matrix initializing module 002, configured to set an initial electron shielding potential according to the orbit eigenvalue and the atomic coordinate, and initialize a Kohn-sham orbit coefficient matrix, an overlap matrix, and a density matrix;
the second-order linear perturbation iteration calculation module 003 is used for obtaining the summed occupation matrix through calculation according to tensor calculation strategies; performing second-order linear perturbation on the initial electron shielding potential through setting form parameters; carrying out iterative computation by substituting a plurality of set form parameter values until the set form parameter reaches a convergence limit, stopping iteration, and obtaining the electron shielding potential and the slope of a corresponding point at the moment;
the electronic stress acquisition module 004 is used for calculating and acquiring electronic stress according to the atomic coordinates when the second-order linear perturbation processing is completed;
And the material performance parameter calculation module 005 is configured to calculate and obtain a set performance parameter of the positive electrode material by setting a calculation policy according to the electronic stress.
In this embodiment, in the material performance parameter calculation module 005, the calculation submodule includes:
the band gap calculation sub-module 051 is used for carrying out the self-consistent calculation processing according to the electronic stress to obtain a molecular track list; according to the molecular orbit list, calculating to obtain a band gap;
The balance discharge rate calculation sub-module 052 is used for calculating and obtaining the balance discharge rate under the set potential difference through a balance discharge rate calculation strategy; performing linear fitting on the balanced discharge rate to obtain a final balanced discharge rate;
mobility calculation submodule 053 for calculating the mobility obtained by the mobility calculation strategy.
In this embodiment, in the second-order linear perturbation iterative computation module 003, in the process of obtaining the summed occupancy matrix through the tensor computation strategies, the expression of the tensor computation strategy is:
；
in the formula, Constructing a left vector for the wave function on the I-th track base; A density operator corresponding to spin/sigma; constructing a right vector for the wave function on the I track base; , spin\sigma and integral wave function on the I-th bar respectively; on the m-th track base The wave function of the spin constitutes the left vector; at the ith wave function center A combination coefficient of spins; m and i represent the position coordinates of the center of the wave function.
In this embodiment, in the second-order linear perturbation iterative calculation module 003, in the process of performing the second-order linear perturbation on the initial electron shielding potential by setting the form parameter, the expression of the second-order linear perturbation is:
；
In the formula, Is the orbit action coefficient; is a spin operator; , c, d, e are the position labels of the rows and columns of the partial occupancy number matrix; Is the total energy of the system; To at the same time Coordinate parameters under orbit action coefficients; is the matrix element of P on the I-th wave function; matrix elements of Q on the I-th wave function; Meaning that spin other than sigma is distinguished; Is the sign of the partial derivative; for P on the I-th wave function Values on row, f; To at the same time Coordinate parameters under orbit action coefficients; for P on the I-th wave function Values on row, c; To at the same time Coordinate parameters under orbit action coefficients; for P on the I-th wave function Values on row, e column; To at the same time Coordinate parameters under orbit action coefficients.
In this embodiment, in the electronic stress obtaining module 004, a calculation formula of the electronic stress is:
；
In the formula, Is a three-dimensional coordinate; To at the same time In the coordinate position of the base plate,The unit cell stress corresponding to the convergence time-limited form parameter value; Overlapping matrix elements for occupying a number; Is the total energy at the value of P, Q.
It should be noted that, because the content of information interaction and execution process between the modules of the above system is based on the same concept as the method embodiment in the embodiment 1 of the present application, the technical effects brought by the content are the same as the method embodiment of the present application, and the specific content can be referred to the description in the foregoing illustrated method embodiment of the present application, which is not repeated herein.
Example 3
Embodiment 3 of the present invention provides a non-transitory computer readable storage medium having stored therein a program code of a lithium battery cathode material property calculation method, the program code including instructions for performing the lithium battery cathode material property calculation method of embodiment 1 or any possible implementation thereof.
Computer readable storage media can be any available media that can be accessed by a computer or data storage devices, such as servers, data centers, etc., that contain an integration of one or more available media. The usable medium may be a magnetic medium (e.g., floppy disk, hard disk, magnetic tape), an optical medium (e.g., DVD), or a semiconductor medium (e.g., solid state disk (Solid STATE DISK, SSD)), etc.
Example 4
Embodiment 4 of the present invention provides an electronic device, including: a memory and a processor;
The processor and the memory complete communication with each other through a bus; the memory stores program instructions executable by the processor, the processor invoking the program instructions to perform a lithium battery cathode material property calculation method of embodiment 1 or any possible implementation thereof.
Specifically, the processor may be implemented by hardware or software, and when implemented by hardware, the processor may be a logic circuit, an integrated circuit, or the like; when implemented in software, the processor may be a general-purpose processor, implemented by reading software code stored in a memory, which may be integrated in the processor, or may reside outside the processor, and which may reside separately.
In the above embodiments, it may be implemented in whole or in part by software, hardware, firmware, or any combination thereof. When implemented in software, may be implemented in whole or in part in the form of a computer program product. The computer program product includes one or more computer instructions. When loaded and executed on a computer, produces a flow or function in accordance with embodiments of the present invention, in whole or in part. The computer may be a general purpose computer, a special purpose computer, a network of computers, or other programmable system. The computer instructions may be stored in or transmitted from one computer-readable storage medium to another, for example, by wired (e.g., coaxial cable, optical fiber, digital Subscriber Line (DSL)), or wireless (e.g., infrared, wireless, microwave, etc.).
It will be appreciated by those skilled in the art that the modules or steps of the invention described above may be implemented in a general purpose computing system, they may be centralized in a single computing system, or distributed across a network of computing systems, and they may alternatively be implemented in program code that is executable by the computing system, such that they are stored in a memory system and, in some cases, executed in a different order than that shown or described, or they may be implemented as individual integrated circuit modules, or as individual integrated circuit modules. Thus, the present invention is not limited to any specific combination of hardware and software.
While the invention has been described in detail in the foregoing general description and specific examples, it will be apparent to those skilled in the art that modifications and improvements can be made thereto. Accordingly, such modifications or improvements may be made without departing from the spirit of the invention and are intended to be within the scope of the invention as claimed.
Claims (10)
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