Material performance testing method and device and computer equipment

Abstract

The invention relates to a material performance testing method and device and computer equipment. The method comprises the following steps: acquiring a first related parameter of an initial material structure, and testing the initial material structure according to the first related parameter to obtain a first test result; a simulation material structure is obtained according to transformation of the initial material structure, a second relevant parameter of the simulation material structure is obtained, the simulation material structure is tested according to the second relevant parameter, and a second test result is obtained; the type of the initial material structure is consistent with that of the simulation material structure. By adopting the method, the second relevant parameter of the simulation material structure closer to the real physical property can be more accurately determined, so that the simulation material structure is tested according to the more accurate second relevant parameter, the second test result can be more quickly obtained by using less iteration steps, and the test efficiency is improved. Therefore, the test efficiency of the material performance can be improved when the test requirements of batch material structures are met.

Description

Technical Field

[0001] The present application relates to the field of material science and technology, and in particular to a material performance testing method, device and computer equipment. Background Art

[0002] With the development of material science and technology and manufacturing industry, various material performance testing methods have emerged. The material performance testing methods in related technologies generally use first principles to test a single material structure. With more and more types of materials, batch testing of multiple materials with similar structures is required.

[0003] However, when faced with the need to test batch material structures, the material performance testing methods in related technologies are relatively inefficient. Summary of the invention

[0004] Based on this, it is necessary to provide a material performance testing method, device and computer equipment that can improve the testing efficiency of material performance in response to the above technical problems.

[0005] In a first aspect, the present application provides a method for testing material properties, comprising:

[0006] Acquiring first relevant parameters of an initial material structure, and testing the initial material structure according to the first relevant parameters to obtain a first test result;

[0007] A simulated material structure is obtained according to the transformation of the initial material structure, a second related parameter of the simulated material structure is obtained, and the simulated material structure is tested according to the second related parameter to obtain a second test result; the type of the initial material structure is consistent with the type of the simulated material structure.

[0008] In one embodiment, the second related parameters include a second basic structure parameter and a second physical property parameter, and the step of obtaining a simulated material structure according to the initial material structure transformation to obtain the second related parameters of the simulated material structure includes:

[0009] The basic unit in the initial material structure is operated to obtain at least one of the simulated material structure and the second basic structure parameter; the operation includes at least one of adding operation to the basic unit, deleting operation to the basic unit, moving operation to the position of the basic unit, replacing operation to the basic unit, deforming operation to the basic unit, and expanding operation to the basic unit;

[0010] According to the structural parameters of the target basic unit, the first test result of the initial material structure is modified to obtain the second physical property parameter; the target basic unit is the basic unit after the operation.

[0011] In one embodiment, the operation includes moving the basic unit, and the first test result of the initial material structure is modified according to the structural parameters of the target basic unit to obtain the second physical property parameter, including:

[0012] Determining an original position of the basic unit and a target position of the target basic unit in the simulated material structure, and pseudopotential information corresponding to the target basic unit;

[0013] Modifying the position parameters of the basic unit in the first test result according to the target position;

[0014] The pseudopotential information corresponding to the target basic unit is subtracted from the original position in the first test result, and the pseudopotential information corresponding to the target basic unit is added to the target position.

[0015] In one embodiment, the operation includes adding the basic unit, and the first test result of the initial material structure is modified according to the structural parameters of the target basic unit to obtain the second physical property parameter, including:

[0016] Determining the newly added number of the target basic units and the pseudopotential information corresponding to the newly added target basic units;

[0017] Adding position parameters of the newly added number of basic units in the first test result according to the newly added number;

[0018] At the location of the newly added target basic unit, pseudopotential information corresponding to the newly added target basic unit is added.

[0019] In one embodiment, the operation includes deleting the basic unit, and the first test result of the initial material structure is modified according to the structural parameters of the target basic unit to obtain the second physical property parameter, including:

[0020] Determining the number of the target basic units to be deleted and the pseudopotential information corresponding to the deleted target basic units;

[0021] Deleting position parameters of the basic units of the deleted number in the first test result according to the deleted number;

[0022] At the location of the deleted target basic unit, the pseudopotential information corresponding to the deleted target basic unit is deleted.

[0023] In one embodiment, the operation includes replacing the basic unit, and the first test result of the initial material structure is modified according to the structural parameters of the target basic unit to obtain the second physical property parameter, including:

[0024] Determining pseudopotential information corresponding to the basic unit and pseudopotential information corresponding to the replaced target basic unit;

[0025] The pseudopotential information corresponding to the basic unit is subtracted from the location of the basic unit, and the pseudopotential information corresponding to the replaced target basic unit is added to the location of the basic unit.

[0026] In one embodiment, the operation includes deforming the basic unit, and the first test result of the initial material structure is modified according to the structural parameters of the target basic unit to obtain the second physical property parameter, including:

[0027] Determining a deformation position of the target basic unit and a physical quantity corresponding to the position of the deformed target basic unit;

[0028] Modifying the position parameters of the basic unit corresponding to the deformation position in the first test result;

[0029] According to the physical quantity corresponding to the position of the target basic unit of the deformation, the physical quantity of the basic unit corresponding to the deformation position is modified.

[0030] In one embodiment, the operation includes expanding the basic unit, and the first test result of the initial material structure is modified according to the structural parameters of the target basic unit to obtain the second physical property parameter, including:

[0031] Determining the deformation amount of the target basic unit and the physical quantity corresponding to the position of the deformed target basic unit;

[0032] The basic unit corresponding to the deformation amount in the first test result is expanded according to the deformation amount, and the physical quantity of the basic unit corresponding to the deformation amount is modified according to the physical quantity corresponding to the position of the target basic unit of the deformation.

[0033] In a second aspect, the present application also provides a material performance testing device, comprising:

[0034] A first testing module, used for acquiring first relevant parameters of an initial material structure, and testing the initial material structure according to the first relevant parameters to obtain a first testing result;

[0035] The second testing module is used to obtain a simulated material structure according to the transformation of the initial material structure, obtain second related parameters of the simulated material structure, and test the simulated material structure according to the second related parameters to obtain a second testing result; the type of the initial material structure is consistent with the type of the simulated material structure.

[0036] In a third aspect, the present application further provides a computer device, including a memory and a processor, wherein the memory stores a computer program, and when the processor executes the computer program, the following steps are implemented:

[0037] Acquiring first relevant parameters of an initial material structure, and testing the initial material structure according to the first relevant parameters to obtain a first test result;

[0038] A simulated material structure is obtained according to the transformation of the initial material structure, a second related parameter of the simulated material structure is obtained, and the simulated material structure is tested according to the second related parameter to obtain a second test result; the type of the initial material structure is consistent with the type of the simulated material structure.

[0039] In a fourth aspect, the present application further provides a computer-readable storage medium having a computer program stored thereon, wherein when the computer program is executed by a processor, the following steps are implemented:

[0040] Acquiring first relevant parameters of an initial material structure, and testing the initial material structure according to the first relevant parameters to obtain a first test result;

[0041] A simulated material structure is obtained according to the transformation of the initial material structure, a second related parameter of the simulated material structure is obtained, and the simulated material structure is tested according to the second related parameter to obtain a second test result; the type of the initial material structure is consistent with the type of the simulated material structure.

[0042] In a fifth aspect, the present application further provides a computer program product, including a computer program, which implements the following steps when executed by a processor:

[0043] Acquiring first relevant parameters of an initial material structure, and testing the initial material structure according to the first relevant parameters to obtain a first test result;

[0044] A simulated material structure is obtained according to the transformation of the initial material structure, a second related parameter of the simulated material structure is obtained, and the simulated material structure is tested according to the second related parameter to obtain a second test result; the type of the initial material structure is consistent with the type of the simulated material structure.

[0045] The above-mentioned material performance testing method, device and computer equipment obtain the first relevant parameter of the initial material structure, and test the initial material structure according to the first relevant parameter to obtain the first test result; obtain the simulated material structure according to the initial material structure transformation, obtain the second relevant parameter of the simulated material structure, and test the simulated material structure according to the second relevant parameter to obtain the second test result; the type of the initial material structure is consistent with the type of the simulated material structure. The embodiment of the present application can directly transform the simulated material structure according to the initial material structure, and can quickly and accurately obtain the second relevant parameter of the simulated material structure. Compared with the method of obtaining the second relevant parameter based on pseudopotential in the related art, the present application can more accurately determine the initial guess of the simulated material structure that is closer to the real physical properties by modifying the first test result. Therefore, the simulated material structure is tested according to the more accurate second relevant parameter (i.e., the initial guess of the simulated material structure), and the second test result can be obtained more quickly using fewer iteration steps, so the testing efficiency of material performance can be improved when facing the testing requirements of batch material structures. BRIEF DESCRIPTION OF THE DRAWINGS

[0046] In order to more clearly illustrate the technical solutions in the embodiments of the present application or related technologies, the drawings required for use in the embodiments of the present application or related technical descriptions will be briefly introduced below. Obviously, the drawings described below are only some embodiments of the present application. For ordinary technicians in this field, other related drawings can be obtained based on these drawings without paying creative work.

[0047] Figure 1 An application environment diagram of a material performance testing method in one embodiment;

[0048] Figure 2 A schematic diagram of a process for testing material properties in one embodiment;

[0049] Figure 3 A schematic flow chart of a second physical property parameter determination step in one embodiment;

[0050] Figure 4 A schematic flow chart of a method for testing material properties in another embodiment;

[0051] Figure 5 It is a structural block diagram of a testing device for material properties in one embodiment. DETAILED DESCRIPTION

[0052] In order to make the purpose, technical solution and advantages of the present application more clearly understood, the present application is further described in detail below in conjunction with the accompanying drawings and embodiments. It should be understood that the specific embodiments described herein are only used to explain the present application and are not used to limit the present application.

[0053] Unless otherwise defined, all technical and scientific terms used herein have the same meaning as commonly understood by technicians in the technical field to which this application belongs; the terms used herein are only for the purpose of describing specific embodiments and are not intended to limit this application; the terms "including" and "having" in the specification and claims of this application and the above-mentioned figure descriptions and any variations thereof are intended to cover non-exclusive inclusions.

[0054] In the description of the embodiments of the present application, the technical terms "first", "second", etc. are only used to distinguish different objects, and cannot be understood as indicating or implying relative importance or implicitly indicating the number, specific order or primary and secondary relationship of the indicated technical features. In the description of the embodiments of the present application, the meaning of "multiple" is more than two, unless otherwise clearly and specifically defined.

[0055] Reference to "embodiments" herein means that a particular feature, structure, or characteristic described in conjunction with the embodiments may be included in at least one embodiment of the present application. The appearance of the phrase in various locations in the specification does not necessarily refer to the same embodiment, nor is it an independent or alternative embodiment that is mutually exclusive with other embodiments. It is explicitly and implicitly understood by those skilled in the art that the embodiments described herein may be combined with other embodiments.

[0056] With the development of materials science and technology and manufacturing industry, a variety of material performance testing methods have emerged. The material performance testing methods in related technologies generally use first principles to test a single material structure. The first principle is a method of simulating and calculating the physical properties of materials or molecules through programming of the basic principles of quantum mechanics. It is currently widely used in lithium-ion batteries, biomedicine and other fields. Through the first principle calculation method, a large number of materials can be screened on the computer first to obtain a small number of candidate materials with a high probability of having excellent properties. After that, only a small number of candidate materials need to be experimentally explored, which can reduce R&D costs and improve R&D efficiency.

[0057] Among them, the methods of obtaining physical properties by first-principles calculation can be divided into the following categories:

[0058] The first type of calculation is performed on a material structure to obtain some physical properties of the material structure, such as energy bands, state density energy, force and stress. The first type of calculation is the basis and core of the remaining types of calculations.

[0059] The second type of calculation is performed on a material structure. According to the energy, force and stress obtained from the first type of calculation, the material structure can be continuously evolved according to preset rules, and the desired physical properties can be obtained according to the final result or process of the evolution, for example, the optimal structure, thermal conductivity, ion mobility, etc.

[0060] The third type is to perform the first type of calculations on a series of batch material structures (each material structure is slightly different), and analyze the required physical properties based on the differences between the batch material structures and the differences between the results of the first type of calculations. For example, based on a series of material structures with the same atoms and slightly offset arrangements, mechanical properties and phonon spectra can be calculated; based on a series of material structures with only a few atoms different, the effect of doping on the properties of the corresponding system can be analyzed.

[0061] The fourth type is to perform structural evolution on a series of batch material structures (each material structure is slightly different) to obtain the desired physical properties. For example, the ion migration path and energy barrier are obtained through the NEB (nudged elastic band) algorithm.

[0062] With more and more types of materials, it is necessary to perform batch testing on multiple materials with similar structures, that is, it is necessary to perform third and fourth type calculations on multiple materials with similar structures to achieve batch testing. At this time, if it is necessary to improve the efficiency of batch testing, it can be achieved by accelerating the first type of calculations in the third and fourth categories. Among them, the first type of calculation is achieved by an iterative method, that is, first providing an initial guess of the physical properties of the state of the system (including physical quantities such as charge density and wave function), and then continuously iterating and updating the physical properties so that the initial guess of the physical properties is closer and closer to the true value, until the physical properties before and after the iteration are basically unchanged, then it is considered that the physical properties at this time have reached the true state. However, since the first type of algorithm in the related art is insufficient in robustness, for materials with complex structures, if the initial guess of the physical properties is inaccurate, it will be difficult for the iteration to converge, resulting in the problem of not being able to obtain accurate results. Therefore, the speed and accuracy of the initial guess of the physical properties are very important for the speed and accuracy of the first type of calculation.

[0063] However, when faced with the need to test batch material structures, the related art does not have an acceleration method for the initial guessed physical properties in the first type of calculations in the third and fourth categories, resulting in the current third and fourth type calculations being very time-consuming. Therefore, the material performance testing methods in the related art are relatively inefficient.

[0064] After introducing the background technology of the material performance testing method provided in the embodiment of the present application, the implementation environment involved in the material performance testing method provided in the embodiment of the present application will be briefly described below. The material performance testing method provided in the embodiment of the present application can be applied to Figure 1 In the computer device shown. The computer device can be a terminal, or it can also be a server, and the computer device includes a processor, a memory, an input / output interface, a communication interface, a display unit and an input device. Among them, the processor, the memory and the input / output interface are connected through a system bus, and the communication interface, the display unit and the input device are connected to the system bus through the input / output interface. Among them, the processor of the computer device is used to provide computing and control capabilities. The memory of the computer device includes a non-volatile storage medium and an internal memory. The non-volatile storage medium stores an operating system and a computer program. The internal memory provides an environment for the operation of the operating system and the computer program in the non-volatile storage medium. The input / output interface of the computer device is used to exchange information between the processor and the external device. The communication interface of the computer device is used to communicate with an external terminal in a wired or wireless manner, and the wireless manner can be realized through WIFI, a mobile cellular network, NFC (near field communication) or other technologies. When the computer program is executed by the processor, a material performance testing method is implemented. The display unit of the computer device is used to form a visually visible picture, which can be a display screen, a projection device or a virtual reality imaging device. The display screen can be a liquid crystal display screen or an electronic ink display screen, and the input device of the computer device can be a touch layer covering the display screen, or a button, trackball or touchpad set on the computer device shell, or an external keyboard, touchpad or mouse.

[0065] Those skilled in the art will understand that Figure 1 The structure shown in the figure is only a block diagram of a part of the structure related to the scheme of the present application, and does not constitute a limitation on the computer device to which the scheme of the present application is applied. The specific terminal may include more or fewer components than shown in the figure, or combine certain components, or have a different arrangement of components.

[0066] In one embodiment, Figure 2 As shown, a material performance testing method is provided, which can be applied to Figure 1 The computer device in the example is used to illustrate, including the following steps:

[0067] S201, obtaining first relevant parameters of an initial material structure, and testing the initial material structure according to the first relevant parameters to obtain a first test result.

[0068] The initial material structure refers to the initial structure in a series of batch material structures, the first relevant parameters of the initial material structure may include the first basic structural parameters and the first physical performance parameters of the initial material structure, etc., the first basic structural parameters may include but are not limited to the unit cell parameters, atomic positions, etc. of the initial material structure, the first physical performance parameters may include but are not limited to the initial guessed physical properties or physical quantities corresponding to the initial material structure, etc., the physical quantities may include but are not limited to the charge density, wave function, etc. The first test result refers to the physical properties of the initial material structure in the converged state obtained by iterative calculation based on the corresponding initial guess.

[0069] In the embodiment of the present application, the computer device can directly obtain the first basic structural parameter of the initial material structure, and can use the first type of calculation method to determine the initial guessed physical properties or physical quantities corresponding to the initial material structure. Afterwards, the computer device can test or iteratively calculate the initial material structure based on the first relevant parameters of the initial material structure to obtain the final physical properties of the initial material structure in a converged state.

[0070] S202, transforming the initial material structure to obtain a simulated material structure, acquiring second related parameters of the simulated material structure, and testing the simulated material structure according to the second related parameters to obtain a second test result; the type of the initial material structure is consistent with the type of the simulated material structure.

[0071] Among them, the simulated material structure refers to at least one new material structure obtained by transforming the initial material structure, the second related parameters of the simulated material structure may include the second basic structural parameters and the second physical performance parameters of the simulated material structure, the second basic structural parameters may include but are not limited to the unit cell parameters, atomic positions, etc. of the simulated material structure, the second physical performance parameters may include but are not limited to the physical properties or physical quantities corresponding to the initial guess of the simulated material structure, and the second test result refers to the physical properties of the simulated material structure in the converged state obtained by iterative calculation based on the corresponding initial guess. It should be noted that the type of the initial material structure is consistent with the type of the simulated material structure, that is, the initial material structure and the simulated material structure both exist in the above-mentioned batch material structure.

[0072] In an embodiment of the present application, the computer device may perform a transformation operation on the initial material structure to obtain a simulated material structure and a second basic structure parameter. The computer device may also perform a transformation operation based on the physical properties of the initial material structure in a converged state to obtain an initial guess of the physical properties or physical quantities corresponding to the simulated material structure. Afterwards, the computer device may test or iteratively calculate the simulated material structure based on the second relevant parameters of the simulated material structure to obtain the final physical properties of the simulated material structure in a converged state.

[0073] In the above-mentioned material performance testing method, a first relevant parameter of the initial material structure is obtained, and the initial material structure is tested according to the first relevant parameter to obtain a first test result; a simulated material structure is obtained according to the transformation of the initial material structure, a second relevant parameter of the simulated material structure is obtained, and the simulated material structure is tested according to the second relevant parameter to obtain a second test result; the type of the initial material structure is consistent with the type of the simulated material structure. The embodiment of the present application can obtain a simulated material structure according to the direct transformation of the initial material structure, and can quickly and accurately obtain the second relevant parameter of the simulated material structure. Compared with the method of obtaining the second relevant parameter based on pseudopotential in the related art, the present application can more accurately determine the initial guess of the simulated material structure that is closer to the real physical properties by modifying the first test result. Therefore, the simulated material structure is tested according to the more accurate second relevant parameter (i.e., the initial guess of the simulated material structure), and the second test result can be obtained more quickly using fewer iteration steps, so the testing efficiency of material performance can be improved when facing the testing requirements of batch material structures.

[0074] In one embodiment, the second related parameters include a second basic structure parameter and a second physical property parameter. Based on this, a method for obtaining the second related parameters of the simulated material structure is provided, that is, "obtaining a simulated material structure according to the initial material structure transformation, and obtaining the second related parameters of the simulated material structure" in the above S202, such as Figure 3 As shown, including:

[0075] S301, operate the basic units in the initial material structure to obtain at least one simulated material structure and a second basic structure parameter; the operation includes at least one of adding operations on basic units, deleting operations on basic units, moving operations on basic units, replacing operations on basic units, deforming operations on basic units, and expanding operations on basic units.

[0076] The second related parameters include the second basic structure parameters and the second physical property parameters, and the operations may include but are not limited to at least one of the operations of adding a basic unit, deleting a basic unit, moving a basic unit, replacing a basic unit, deforming a basic unit, expanding a basic unit, etc. The basic unit may include but are not limited to an atom, a unit cell, etc.

[0077] In an embodiment of the present application, the computer device may first determine the test task to be performed, and determine the operation corresponding to the test task. Exemplarily, if the test task is a task of phonon spectrum calculation, the corresponding operation includes the position movement operation of the basic unit (such as changing the position of existing atoms), the deformation operation of the basic unit (such as constructing a supercell), etc.; if the test task is a task of mechanical property calculation, the corresponding operation includes the position movement operation of the basic unit (such as changing the position of existing atoms), the deformation operation of the basic unit (such as deforming the unit cell), etc.; if the test task is a task of doping calculation, the corresponding operation includes the replacement operation of the basic unit (such as replacing existing atoms with atoms of other elements), etc.; if the test task is a task of vacancy calculation, the corresponding operation includes the deletion operation of the basic unit (such as deleting existing atoms), etc.; if the test task is a task of interstitial atom calculation, the corresponding operation includes the addition operation of the basic unit (such as adding new atoms), etc.; if the test task is a task of NEB calculation, the corresponding operation includes the position movement operation of the basic unit (such as changing the position of existing atoms), etc.

[0078] Thus, the computer device can perform operations corresponding to the test tasks on the basic units in the initial material structure to obtain at least one simulated material structure, and can determine a second basic structure parameter of at least one simulated material structure.

[0079] S302, modifying the first test result of the initial material structure according to the structural parameters of the target basic unit to obtain a second physical property parameter; the target basic unit is the basic unit after the operation.

[0080] The target basic unit is the basic unit after the operation. In the embodiment of the present application, the computer device can determine the structural parameters of the target basic unit after the operation from the second basic structural parameters of at least one simulated material structure, and according to the structural parameters of the target basic unit, modify the first test result of the initial material structure corresponding to the above operation and the structural parameters of the target basic unit to obtain the second physical performance parameters of at least one simulated material structure.

[0081] In this embodiment, the basic unit in the initial material structure can be directly operated to efficiently obtain at least one simulated material structure and a second basic structure parameter, wherein the operation includes at least one of adding an operation to a basic unit, deleting an operation to a basic unit, moving the position of a basic unit, replacing an operation to a basic unit, deforming an operation to a basic unit, and expanding an operation to a basic unit. Afterwards, the first test result of the initial material structure can be directly modified according to the structural parameters of the target basic unit after the operation, so as to obtain a more accurate second physical property parameter.

[0082] In one embodiment, the above operation includes an operation of moving the basic unit. Based on this, a method for modifying the first test result is provided, that is, "modifying the first test result of the initial material structure according to the structural parameters of the target basic unit to obtain the second physical property parameter" in the above S302, including:

[0083] Determine the original position of the basic unit and the target position of the target basic unit in the simulated material structure, as well as the pseudopotential information corresponding to the target basic unit.

[0084] The position parameters of the basic unit in the first test result are modified according to the target position.

[0085] The pseudopotential information corresponding to the target basic unit is subtracted at the original position in the first test result, and the pseudopotential information corresponding to the target basic unit is added at the target position.

[0086] In an embodiment of the present application, if the above-mentioned operation includes an operation of moving the position of the basic unit, the basic unit at this time may be an atom, then the computer device can determine the original position of the basic unit and the target position of the target basic unit after the operation in the simulated material structure, and determine the pseudopotential information corresponding to the target basic unit. Thus, the computer device can modify the position parameters of the basic unit in the first test result according to the target position of the target basic unit in the simulated material structure. In addition, the computer device can delete the pseudopotential information corresponding to the target basic unit at the original position of the basic unit in the initial material structure, and add the pseudopotential information corresponding to the target basic unit at the position of the target basic unit. Among them, the pseudopotential information not only includes a virtual potential function introduced when the band structure is numerically calculated, but also includes the physical properties of atoms such as charge density distribution and wave function, that is, it can be understood that each atom has corresponding pseudopotential information.

[0087] Exemplarily, assuming that the first test result is an array [1,2,3,4], and the pseudopotential information corresponding to the target basic unit is 1, the original position of the basic unit is the second, and the target position of the target basic unit is the fourth, then the position movement operation is: subtract the pseudopotential information from the second corresponding value, and add the pseudopotential information to the fourth corresponding value. At this time, the second physical performance parameter is [1,1,3,5].

[0088] In this embodiment, the original position of the basic unit and the target position of the target basic unit in the simulated material structure, as well as the pseudopotential information corresponding to the target basic unit, can be determined. Thus, the position parameters of the basic unit in the first test result can be modified directly according to the target position, and the pseudopotential information corresponding to the target basic unit can be directly subtracted from the original position in the first test result, and the pseudopotential information corresponding to the target basic unit can be added to the target position. In this way, the second physical performance parameter can be obtained more accurately by moving the position of the basic unit.

[0089] In one embodiment, the above operation includes an operation of adding a basic unit. Based on this, an implementation method for modifying the first test result is provided, that is, "modifying the first test result of the initial material structure according to the structural parameters of the target basic unit to obtain the second physical property parameter" in the above S302, including:

[0090] Determine the number of newly added target basic units and the pseudopotential information corresponding to the newly added target basic units.

[0091] The position parameters of the newly added number of basic units are added to the first test result according to the newly added number.

[0092] At the location of the newly added target basic unit, the pseudopotential information corresponding to the newly added target basic unit is added.

[0093] In the embodiment of the present application, if the above operation includes an operation of adding a basic unit, the basic unit at this time may be an atom, then the computer device may determine the newly added number of the target basic unit after the operation, and the pseudopotential information corresponding to the newly added target basic unit. Thus, according to the newly added number of the target basic unit, the position parameters of the newly added number of basic units may be added to the first test result. Furthermore, the computer device may add the pseudopotential information corresponding to the newly added target basic unit at each position where the newly added target basic unit is located.

[0094] In this embodiment, the number of new target basic units and the pseudopotential information corresponding to the new target basic units can be determined, so that the position parameters of the new number of basic units can be directly added to the first test result according to the new number, and the pseudopotential information corresponding to the new target basic units can be directly added at the location of the new target basic units. In this way, a more accurate second physical performance parameter can be obtained by adding basic units.

[0095] In one embodiment, the above operation includes an operation of deleting a basic unit. Based on this, an implementation method for modifying the first test result is provided, that is, "modifying the first test result of the initial material structure according to the structural parameters of the target basic unit to obtain the second physical property parameter" in the above S302, including:

[0096] Determine the number of deleted target basic units and the pseudopotential information corresponding to the deleted target basic units.

[0097] The position parameters of the basic units of the deleted number are deleted in the first test result according to the deleted number.

[0098] At the location of the deleted target basic unit, the pseudopotential information corresponding to the deleted target basic unit is deleted.

[0099] In the embodiment of the present application, if the above operation includes the operation of deleting the basic unit, the basic unit at this time may be an atom, then the computer device may determine the number of deleted target basic units after the operation, and the pseudopotential information corresponding to the deleted target basic units. Thus, according to the number of deleted target basic units, the position parameters of the deleted basic units may be deleted in the first test result. Furthermore, the computer device may delete the pseudopotential information corresponding to the deleted target basic unit at each position where the deleted target basic unit is located.

[0100] In this embodiment, the number of deleted target basic units and the pseudopotential information corresponding to the deleted target basic units can be determined, so that the position parameters of the deleted number of basic units can be directly deleted in the first test result according to the deleted number, and the pseudopotential information corresponding to the deleted target basic units can be directly deleted at the position of the deleted target basic units. In this way, more accurate second physical performance parameters can be obtained by deleting basic units.

[0101] In one embodiment, the above operation includes an operation of replacing the basic unit. Based on this, an implementation method for modifying the first test result is provided, that is, "modifying the first test result of the initial material structure according to the structural parameters of the target basic unit to obtain the second physical property parameter" in the above S302, including:

[0102] Determine the pseudopotential information corresponding to the basic unit and the pseudopotential information corresponding to the replaced target basic unit.

[0103] The pseudopotential information corresponding to the basic unit is subtracted from the location of the basic unit, and the pseudopotential information corresponding to the replaced target basic unit is added to the location of the basic unit.

[0104] In the embodiment of the present application, if the above operation includes the operation of replacing the basic unit, the basic unit at this time may be an atom, then the computer device can determine the pseudopotential information corresponding to the basic unit, and the pseudopotential information corresponding to the target basic unit to be replaced. Thus, the computer device can subtract the pseudopotential information corresponding to the basic unit at the location of the basic unit, and add the pseudopotential information corresponding to the target basic unit to be replaced at the location of the basic unit, that is, it can be understood that the computer device can delete the pseudopotential information corresponding to the basic unit that needs to be replaced, and add the pseudopotential information corresponding to the target basic unit to be replaced at the location of the basic unit that needs to be replaced. It should be noted that in the case of the operation of replacing the basic unit, the positions of the basic unit that needs to be replaced and the target basic unit to be replaced do not change.

[0105] In this embodiment, the pseudopotential information corresponding to the replaced target basic unit can be determined, so that the pseudopotential information corresponding to the basic unit can be directly subtracted at the location of the basic unit, and the pseudopotential information corresponding to the replaced target basic unit can be added at the location of the basic unit. In this way, a more accurate second physical performance parameter can be obtained by replacing the basic unit.

[0106] In one embodiment, the above operation includes an operation of deforming the basic unit. Based on this, an implementation method for modifying the first test result is provided, that is, "modifying the first test result of the initial material structure according to the structural parameters of the target basic unit to obtain the second physical property parameter" in the above S302, including:

[0107] Determine the deformation position of the target basic unit and the physical quantity corresponding to the position of the deformed target basic unit.

[0108] The position parameters of the basic unit corresponding to the deformation position in the first test result are modified.

[0109] According to the physical quantity corresponding to the position of the target basic unit of the deformation, the physical quantity of the basic unit corresponding to the deformation position is modified.

[0110] In an embodiment of the present application, if the above-mentioned operation includes an operation of deforming a basic unit, exemplarily, the operation of deforming a basic unit includes a unit cell deformation operation, and the basic unit at this time may be a unit cell, then the computer device may determine the deformation position of the target basic unit, and the physical quantity corresponding to the position of the deformed target basic unit. Thus, the computer device may modify the position parameters of the basic unit corresponding to the deformation position in the first test result, and, according to the physical quantity corresponding to the position of the deformed target basic unit, transform the physical quantity of the basic unit corresponding to the deformation position in the first test result to the real space, and stretch the physical quantity to deform the unit cell, and then, the stretched physical quantity may be processed by interpolation to obtain the physical quantity of the lattice point after the unit cell is deformed, and then, the physical quantity of the lattice point after the unit cell is deformed may be normalized to obtain the second physical performance parameter. It should be noted that the process of the unit cell deformation operation is only to scale the unit cell without changing the number of atoms.

[0111] In this embodiment, the deformation position of the target basic unit and the physical quantity corresponding to the position of the deformed target basic unit can be determined, so that the position parameters of the basic unit corresponding to the deformation position in the first test result can be directly modified, and the physical quantity of the basic unit corresponding to the deformation position can be modified directly according to the physical quantity corresponding to the position of the deformed target basic unit. In this way, a more accurate second physical performance parameter can be obtained by modifying the position parameters and physical quantities of the basic unit corresponding to the deformation position.

[0112] In one embodiment, the above operation includes an operation of expanding the basic unit. Based on this, an implementation method for modifying the first test result is provided, that is, "modifying the first test result of the initial material structure according to the structural parameters of the target basic unit to obtain the second physical property parameter" in the above S302, including:

[0113] Determine the amount of deformation of the target basic unit and the physical quantity corresponding to the position of the deformed target basic unit.

[0114] The basic unit corresponding to the deformation amount in the first test result is expanded according to the deformation amount, and the physical quantity of the basic unit corresponding to the deformation amount is modified according to the physical quantity corresponding to the position of the target basic unit of the deformation.

[0115] In an embodiment of the present application, if the above-mentioned operation includes an operation of expanding the cell of the basic unit, exemplarily, the operation of deforming the basic unit includes an expansion operation, and the basic unit at this time can be a unit cell, then the computer device can determine the amount of deformation of the target basic unit, and the physical quantity corresponding to the position of the deformed target basic unit. Thus, the physical quantity of the basic unit corresponding to the position of the deformed target basic unit in the first test result can be transformed into real space according to the physical quantity corresponding to the position of the deformed target basic unit, and the unit cell corresponding to the deformation amount in the first test result can be expanded in real space according to the amount of deformation in the way of cell expansion, and then, the physical quantity after expansion can be processed by interpolation to obtain the physical quantity of the grid point after cell expansion, and then, the physical quantity of the grid point after cell expansion can be normalized to obtain the second physical performance parameter. It should be noted that the process of cell expansion can convert the number of unit cells into a multiple of the original number, and the number of atoms in the unit cell will also double with the change of the number of unit cells.

[0116] In this embodiment, the deformation amount of the target basic unit and the physical quantity corresponding to the position of the deformed target basic unit can be determined, so that the basic unit corresponding to the deformation amount in the first test result can be expanded directly according to the deformation amount, and the physical quantity of the basic unit corresponding to the deformation amount can be modified directly according to the physical quantity corresponding to the position of the deformed target basic unit. In this way, a more accurate second physical performance parameter can be obtained by modifying the position parameters and physical quantities of the basic unit corresponding to the deformation amount.

[0117] Based on all the above embodiments, this application also provides a complete material performance testing method, such as Figure 4 As shown, the method includes:

[0118] S401, obtaining first relevant parameters of an initial material structure, and testing the initial material structure according to the first relevant parameters to obtain a first test result;

[0119] S402, operating the basic units in the initial material structure to obtain at least one simulated material structure and a second basic structure parameter; the operation includes at least one of adding an operation on a basic unit, deleting an operation on a basic unit, moving an operation on a position of a basic unit, replacing an operation on a basic unit, deforming an operation on a basic unit, and expanding an operation on a basic unit; the type of the initial material structure is consistent with the type of the simulated material structure;

[0120] S403, modifying the first test result of the initial material structure according to the structural parameters of the target basic unit to obtain a second physical property parameter; the target basic unit is the basic unit after the operation;

[0121] S404, testing the simulated material structure according to the second basic structural parameter and the second physical property parameter to obtain a second test result.

[0122] Among them, the specific implementation methods of the above operations, transformations and modifications can refer to the above embodiments and will not be repeated here.

[0123] In the above-mentioned material performance testing method, a first relevant parameter of the initial material structure is obtained, and the initial material structure is tested according to the first relevant parameter to obtain a first test result; a simulated material structure is obtained according to the transformation of the initial material structure, a second relevant parameter of the simulated material structure is obtained, and the simulated material structure is tested according to the second relevant parameter to obtain a second test result; the type of the initial material structure is consistent with the type of the simulated material structure. The embodiment of the present application can directly transform the simulated material structure according to the initial material structure, and can quickly and accurately obtain the second relevant parameter of the simulated material structure. Compared with the method of obtaining the second relevant parameter based on pseudopotential in the related art, the present application can more accurately determine the initial guess of the simulated material structure that is closer to the real physical properties by modifying the first test result. Therefore, the simulated material structure is tested according to the more accurate second relevant parameter (i.e., the initial guess of the simulated material structure), and the second test result can be obtained more quickly using fewer iteration steps, which can effectively solve the problem of slow calculation speed and difficulty in convergence of the third and fourth categories in the first principle calculation, so it can improve the test efficiency of material performance when facing the test requirements of batch material structures.

[0124] It should be understood that, although the steps in the flowcharts involved in the above embodiments are displayed in sequence according to the indication of the arrows, these steps are not necessarily executed in sequence according to the order indicated by the arrows. Unless there is a clear explanation in this article, the execution of these steps is not strictly limited in order, and these steps can be executed in other orders. Moreover, at least a part of the steps in the flowcharts involved in the above embodiments may include multiple steps or multiple stages, and these steps or stages are not necessarily executed at the same time, but can be executed at different times, and the execution order of these steps or stages is not necessarily carried out in sequence, but can be executed in turn or alternately with other steps or at least a part of the steps or stages in other steps.

[0125] Based on the same inventive concept, the embodiment of the present application also provides a material performance testing device for implementing the material performance testing method involved above. The implementation scheme for solving the problem provided by the device is similar to the implementation scheme recorded in the above method, so the specific limitations in the embodiments of one or more material performance testing devices provided below can refer to the limitations of the material performance testing method above, and will not be repeated here.

[0126] In an exemplary embodiment, Figure 5 As shown, a material performance testing device is provided, comprising: a first testing module 31 and a second testing module 32, wherein:

[0127] The first testing module 31 is used to obtain first relevant parameters of the initial material structure, and test the initial material structure according to the first relevant parameters to obtain a first testing result.

[0128] The second testing module 32 is used to obtain a simulated material structure according to the transformation of the initial material structure, obtain second related parameters of the simulated material structure, and test the simulated material structure according to the second related parameters to obtain a second testing result; the type of the initial material structure is consistent with the type of the simulated material structure.

[0129] In one embodiment, the second related parameter includes a second basic structural parameter and a second physical performance parameter, and the second test module 32 includes:

[0130] An operation unit is used to operate the basic unit in the initial material structure to obtain at least one simulated material structure and a second basic structure parameter; the operation includes at least one of adding operation to the basic unit, deleting operation to the basic unit, moving operation to the position of the basic unit, replacing operation to the basic unit, deforming operation to the basic unit, and expanding operation to the basic unit;

[0131] The modification unit is used to modify the first test result of the initial material structure according to the structural parameters of the target basic unit to obtain the second physical performance parameters; the target basic unit is the basic unit after the operation.

[0132] In one embodiment, the operation includes moving the base unit, and the modification unit includes:

[0133] A first determination subunit is used to determine the original position of the basic unit and the target position of the target basic unit in the simulated material structure, as well as pseudopotential information corresponding to the target basic unit;

[0134] A first modifying subunit, used to modify the position parameters of the basic unit in the first test result according to the target position;

[0135] The second modifying subunit is used to subtract the pseudopotential information corresponding to the target basic unit at the original position in the first test result, and add the pseudopotential information corresponding to the target basic unit at the target position.

[0136] In one embodiment, the operation includes adding a basic unit, and the modification unit includes:

[0137] A second determination subunit is used to determine the number of newly added target basic units and pseudopotential information corresponding to the newly added target basic units;

[0138] A first adding subunit, used for adding position parameters of a newly added number of basic units in the first test result according to the newly added number;

[0139] The second adding subunit is used to add pseudopotential information corresponding to the newly added target basic unit at the location of the newly added target basic unit.

[0140] In one embodiment, the operation includes deleting the basic unit, and the modification unit includes:

[0141] A third determination subunit is used to determine the number of deleted target basic units and pseudopotential information corresponding to the deleted target basic units;

[0142] A first deletion subunit, used to delete the position parameters of the basic units of the deletion number in the first test result according to the deletion number;

[0143] The second deletion subunit is used to delete the pseudopotential information corresponding to the deleted target basic unit at the location of the deleted target basic unit.

[0144] In one embodiment, the operation includes replacing a base unit, and the modification unit includes:

[0145] A fourth determining subunit, used to determine pseudopotential information corresponding to the basic unit and pseudopotential information corresponding to the replaced target basic unit;

[0146] The third modifying subunit is used to subtract the pseudopotential information corresponding to the basic unit at the location of the basic unit, and add the pseudopotential information corresponding to the replaced target basic unit at the location of the basic unit.

[0147] In one embodiment, the operation includes modifying the basic unit, and the modification unit includes:

[0148] A first physical quantity determination subunit is used to determine a deformation position of a target basic unit and a physical quantity corresponding to the position of the deformed target basic unit;

[0149] A position parameter modification subunit, used to modify the position parameters of the basic unit corresponding to the deformation position in the first test result;

[0150] The physical quantity modification subunit is used to modify the physical quantity of the basic unit corresponding to the deformation position according to the physical quantity corresponding to the position of the target basic unit of the deformation.

[0151] In one embodiment, the operation includes expanding the basic unit, and the modification unit includes:

[0152] A second physical quantity determination subunit is used to determine the deformation amount of the target basic unit and the physical quantity corresponding to the position of the deformed target basic unit;

[0153] The cell expansion unit is used to expand the basic unit corresponding to the deformation amount in the first test result according to the deformation amount, and to modify the physical quantity of the basic unit corresponding to the deformation amount according to the physical quantity corresponding to the position of the target basic unit of the deformation.

[0154] Each module in the above-mentioned material performance testing device can be implemented in whole or in part by software, hardware and a combination thereof. Each of the above-mentioned modules can be embedded in or independent of a processor in a computer device in the form of hardware, or can be stored in a memory in a computer device in the form of software, so that the processor can call and execute the operations corresponding to each of the above modules.

[0155] In an exemplary embodiment, a computer device is provided. The computer device may be a terminal, and its internal structure diagram may be as shown in FIG. Figure 1 As shown. The computer device includes a processor, a memory, an input / output interface, a communication interface, a display unit and an input device. The processor, the memory and the input / output interface are connected through a system bus, and the communication interface, the display unit and the input device are connected to the system bus through the input / output interface. The processor of the computer device is used to provide computing and control capabilities. The memory of the computer device includes a non-volatile storage medium and an internal memory. The non-volatile storage medium stores an operating system and a computer program. The internal memory provides an environment for the operation of the operating system and the computer program in the non-volatile storage medium. The input / output interface of the computer device is used to exchange information between the processor and an external device. The communication interface of the computer device is used to communicate with an external terminal in a wired or wireless manner, and the wireless manner can be implemented through WIFI, a mobile cellular network, near field communication (NFC) or other technologies. When the computer program is executed by the processor, a material performance testing method is implemented. The display unit of the computer device is used to form a visually visible picture, which can be a display screen, a projection device or a virtual reality imaging device. The display screen can be a liquid crystal display screen or an electronic ink display screen, and the input device of the computer device can be a touch layer covering the display screen, or a button, trackball or touchpad set on the computer device shell, or an external keyboard, touchpad or mouse.

[0156] Those skilled in the art will understand that Figure 1The structure shown in the figure is only a block diagram of a part of the structure related to the solution of the present application, and does not constitute a limitation on the computer device to which the solution of the present application is applied. The specific computer device may include more or fewer components than those shown in the figure, or combine certain components, or have a different arrangement of components.

[0157] In an exemplary embodiment, a computer device is provided, including a memory and a processor, wherein a computer program is stored in the memory, and when the processor executes the computer program, the following steps are implemented:

[0158] Acquiring first relevant parameters of the initial material structure, and testing the initial material structure according to the first relevant parameters to obtain a first test result;

[0159] The simulated material structure is obtained according to the transformation of the initial material structure, a second relevant parameter of the simulated material structure is obtained, and the simulated material structure is tested according to the second relevant parameter to obtain a second test result; the type of the initial material structure is consistent with the type of the simulated material structure.

[0160] In one embodiment, the second related parameters include a second basic structure parameter and a second physical property parameter, and the simulated material structure is obtained according to the initial material structure transformation, and the second related parameters of the simulated material structure are obtained. When the processor executes the computer program, the following steps are also implemented:

[0161] The basic units in the initial material structure are operated to obtain at least one simulated material structure and a second basic structure parameter; the operation includes at least one of adding operation to the basic unit, deleting operation to the basic unit, moving operation to the position of the basic unit, replacing operation to the basic unit, deforming operation to the basic unit, and expanding operation to the basic unit;

[0162] According to the structural parameters of the target basic unit, the first test result of the initial material structure is modified to obtain the second physical performance parameter; the target basic unit is the basic unit after the operation.

[0163] In one embodiment, the operation includes moving the basic unit, modifying the first test result of the initial material structure according to the structural parameters of the target basic unit, and obtaining the second physical property parameter. When the processor executes the computer program, the following steps are also implemented:

[0164] Determine the original position of the basic unit and the target position of the target basic unit in the simulated material structure, as well as the pseudopotential information corresponding to the target basic unit;

[0165] Modifying the position parameters of the basic unit in the first test result according to the target position;

[0166] The pseudopotential information corresponding to the target basic unit is subtracted at the original position in the first test result, and the pseudopotential information corresponding to the target basic unit is added at the target position.

[0167] In one embodiment, the operation includes adding a basic unit, modifying the first test result of the initial material structure according to the structural parameters of the target basic unit, and obtaining the second physical property parameter, and the processor further implements the following steps when executing the computer program:

[0168] Determine the number of newly added target basic units and the pseudopotential information corresponding to the newly added target basic units;

[0169] Adding position parameters of the newly added number of basic units in the first test result according to the newly added number;

[0170] At the location of the newly added target basic unit, the pseudopotential information corresponding to the newly added target basic unit is added.

[0171] In one embodiment, the operation includes deleting the basic unit, modifying the first test result of the initial material structure according to the structural parameters of the target basic unit, and obtaining the second physical property parameter. When the processor executes the computer program, the following steps are also implemented:

[0172] Determine the number of deleted target basic units and pseudopotential information corresponding to the deleted target basic units;

[0173] Deleting the position parameters of the basic units of the deleted number in the first test result according to the deleted number;

[0174] At the location of the deleted target basic unit, the pseudopotential information corresponding to the deleted target basic unit is deleted.

[0175] In one embodiment, the operation includes replacing the basic unit, modifying the first test result of the initial material structure according to the structural parameters of the target basic unit, and obtaining the second physical property parameter. When the processor executes the computer program, the following steps are also implemented:

[0176] Determine the pseudopotential information corresponding to the basic unit and the pseudopotential information corresponding to the replaced target basic unit;

[0177] The pseudopotential information corresponding to the basic unit is subtracted from the location of the basic unit, and the pseudopotential information corresponding to the replaced target basic unit is added to the location of the basic unit.

[0178] In one embodiment, the operation includes deforming the basic unit, modifying the first test result of the initial material structure according to the structural parameters of the target basic unit, and obtaining the second physical property parameter, and the processor further implements the following steps when executing the computer program:

[0179] Determine the deformation position of the target basic unit and the physical quantity corresponding to the position of the deformed target basic unit;

[0180] Modifying the position parameters of the basic unit corresponding to the deformation position in the first test result;

[0181] According to the physical quantity corresponding to the position of the target basic unit of the deformation, the physical quantity of the basic unit corresponding to the deformation position is modified.

[0182] In one embodiment, the operation includes expanding the basic unit, modifying the first test result of the initial material structure according to the structural parameters of the target basic unit, and obtaining the second physical performance parameter. When the processor executes the computer program, the following steps are also implemented:

[0183] Determine the deformation amount of the target basic unit and the physical quantity corresponding to the position of the deformed target basic unit;

[0184] The basic unit corresponding to the deformation amount in the first test result is expanded according to the deformation amount, and the physical quantity of the basic unit corresponding to the deformation amount is modified according to the physical quantity corresponding to the position of the target basic unit of the deformation.

[0185] In one embodiment, a computer-readable storage medium is provided, on which a computer program is stored, and when the computer program is executed by a processor, the following steps are implemented:

[0186] Acquiring first relevant parameters of the initial material structure, and testing the initial material structure according to the first relevant parameters to obtain a first test result;

[0187] The simulated material structure is obtained according to the transformation of the initial material structure, a second relevant parameter of the simulated material structure is obtained, and the simulated material structure is tested according to the second relevant parameter to obtain a second test result; the type of the initial material structure is consistent with the type of the simulated material structure.

[0188] In one embodiment, the second related parameters include a second basic structure parameter and a second physical property parameter, and the simulated material structure is obtained according to the initial material structure transformation, and the second related parameters of the simulated material structure are obtained. When the computer program is executed by the processor, the following steps are also implemented:

[0189] The basic units in the initial material structure are operated to obtain at least one simulated material structure and a second basic structure parameter; the operation includes at least one of adding operation to the basic unit, deleting operation to the basic unit, moving operation to the position of the basic unit, replacing operation to the basic unit, deforming operation to the basic unit, and expanding operation to the basic unit;

[0190] According to the structural parameters of the target basic unit, the first test result of the initial material structure is modified to obtain the second physical performance parameter; the target basic unit is the basic unit after the operation.

[0191] In one embodiment, the operation includes moving the basic unit, modifying the first test result of the initial material structure according to the structural parameters of the target basic unit, and obtaining the second physical property parameter. When the computer program is executed by the processor, the following steps are also implemented:

[0192] Determine the original position of the basic unit and the target position of the target basic unit in the simulated material structure, as well as the pseudopotential information corresponding to the target basic unit;

[0193] Modifying the position parameters of the basic unit in the first test result according to the target position;

[0194] The pseudopotential information corresponding to the target basic unit is subtracted at the original position in the first test result, and the pseudopotential information corresponding to the target basic unit is added at the target position.

[0195] In one embodiment, the operation includes adding a basic unit, modifying the first test result of the initial material structure according to the structural parameters of the target basic unit, and obtaining the second physical property parameter, and the computer program when executed by the processor further implements the following steps:

[0196] Determine the number of newly added target basic units and the pseudopotential information corresponding to the newly added target basic units;

[0197] Adding position parameters of the newly added number of basic units in the first test result according to the newly added number;

[0198] At the location of the newly added target basic unit, the pseudopotential information corresponding to the newly added target basic unit is added.

[0199] In one embodiment, the operation includes deleting the basic unit, modifying the first test result of the initial material structure according to the structural parameters of the target basic unit, and obtaining the second physical property parameter. When the computer program is executed by the processor, the following steps are also implemented:

[0200] Determine the number of deleted target basic units and pseudopotential information corresponding to the deleted target basic units;

[0201] Deleting the position parameters of the basic units of the deleted number in the first test result according to the deleted number;

[0202] At the location of the deleted target basic unit, the pseudopotential information corresponding to the deleted target basic unit is deleted.

[0203] In one embodiment, the operation includes replacing the basic unit, modifying the first test result of the initial material structure according to the structural parameters of the target basic unit, and obtaining the second physical property parameter. When the computer program is executed by the processor, the following steps are also implemented:

[0204] Determine the pseudopotential information corresponding to the basic unit and the pseudopotential information corresponding to the replaced target basic unit;

[0205] The pseudopotential information corresponding to the basic unit is subtracted from the location of the basic unit, and the pseudopotential information corresponding to the replaced target basic unit is added to the location of the basic unit.

[0206] In one embodiment, the operation includes deforming the basic unit, modifying the first test result of the initial material structure according to the structural parameters of the target basic unit, and obtaining the second physical property parameter, and the computer program when executed by the processor further implements the following steps:

[0207] Determine the deformation position of the target basic unit and the physical quantity corresponding to the position of the deformed target basic unit;

[0208] Modifying the position parameters of the basic unit corresponding to the deformation position in the first test result;

[0209] According to the physical quantity corresponding to the position of the target basic unit of the deformation, the physical quantity of the basic unit corresponding to the deformation position is modified.

[0210] In one embodiment, the operation includes expanding the basic unit, modifying the first test result of the initial material structure according to the structural parameters of the target basic unit, and obtaining the second physical property parameter. When the computer program is executed by the processor, the following steps are also implemented:

[0211] Determine the deformation amount of the target basic unit and the physical quantity corresponding to the position of the deformed target basic unit;

[0212] The basic unit corresponding to the deformation amount in the first test result is expanded according to the deformation amount, and the physical quantity of the basic unit corresponding to the deformation amount is modified according to the physical quantity corresponding to the position of the target basic unit of the deformation.

[0213] In one embodiment, a computer program product is provided, including a computer program, which implements the steps in the above method embodiments when executed by a processor.

[0214] Those skilled in the art can understand that all or part of the processes in the above-mentioned embodiments can be completed by instructing the relevant hardware through a computer program, and the computer program can be stored in a non-volatile computer-readable storage medium. When the computer program is executed, it can include the processes of the embodiments of the above-mentioned methods. Among them, any reference to the memory, database or other medium used in the embodiments provided in this application can include at least one of non-volatile memory and volatile memory. Non-volatile memory can include read-only memory (ROM), magnetic tape, floppy disk, flash memory, optical memory, high-density embedded non-volatile memory, resistive random access memory (ReRAM), magnetic random access memory (MRAM), ferroelectric random access memory (FRAM), phase change memory (PCM), graphene memory, etc. Volatile memory can include random access memory (RAM) or external cache memory, etc. As an illustration and not limitation, RAM can be in various forms, such as static random access memory (SRAM) or dynamic random access memory (DRAM). The database involved in each embodiment provided in this application may include at least one of a relational database and a non-relational database. Non-relational databases may include distributed databases based on blockchains, etc., but are not limited to this. The processor involved in each embodiment provided in this application may be a general-purpose processor, a central processing unit, a graphics processor, a digital signal processor, a programmable logic device, a data processing logic device based on quantum computing, an artificial intelligence (AI) processor, etc., but are not limited to this.

[0215] The technical features of the above embodiments may be combined arbitrarily. To make the description concise, not all possible combinations of the technical features in the above embodiments are described. However, as long as there is no contradiction in the combination of these technical features, they should be considered to be within the scope of this application.

[0216] The above embodiments only express several implementation methods of the present application, and the descriptions thereof are relatively specific and detailed, but they cannot be understood as limiting the scope of the present application. It should be pointed out that, for a person of ordinary skill in the art, several variations and improvements can be made without departing from the concept of the present application, and these all belong to the protection scope of the present application. Therefore, the protection scope of the present application shall be subject to the attached claims.

Claims

1. A method for testing material properties, characterized in that: The method comprises: Acquiring first relevant parameters of an initial material structure, and testing the initial material structure according to the first relevant parameters to obtain a first test result; A simulated material structure is obtained according to the transformation of the initial material structure, a second related parameter of the simulated material structure is obtained, and the simulated material structure is tested according to the second related parameter to obtain a second test result; the type of the initial material structure is consistent with the type of the simulated material structure.

2. The method according to claim 1, characterized in that The second related parameters include a second basic structure parameter and a second physical property parameter. The simulated material structure is obtained according to the initial material structure transformation, and the second related parameters of the simulated material structure are obtained, including: The basic unit in the initial material structure is operated to obtain at least one of the simulated material structure and the second basic structure parameter; the operation includes at least one of adding operation to the basic unit, deleting operation to the basic unit, moving operation to the position of the basic unit, replacing operation to the basic unit, deforming operation to the basic unit, and expanding operation to the basic unit; According to the structural parameters of the target basic unit, the first test result of the initial material structure is modified to obtain the second physical property parameter; the target basic unit is the basic unit after the operation.

3. The method according to claim 2, characterized in that The operation includes moving the basic unit, and modifying the first test result of the initial material structure according to the structural parameters of the target basic unit to obtain the second physical property parameter, including: Determining an original position of the basic unit and a target position of the target basic unit in the simulated material structure, and pseudopotential information corresponding to the target basic unit; Modifying the position parameters of the basic unit in the first test result according to the target position; The pseudopotential information corresponding to the target basic unit is subtracted from the original position in the first test result, and the pseudopotential information corresponding to the target basic unit is added to the target position.

4. The method according to claim 2, characterized in that: The operation includes adding the basic unit, and modifying the first test result of the initial material structure according to the structural parameters of the target basic unit to obtain the second physical property parameter, including: Determining the newly added number of the target basic units and the pseudopotential information corresponding to the newly added target basic units; Adding position parameters of the newly added number of basic units in the first test result according to the newly added number; At the location of the newly added target basic unit, pseudopotential information corresponding to the newly added target basic unit is added.

5. The method according to claim 2, characterized in that: The operation includes deleting the basic unit, and modifying the first test result of the initial material structure according to the structural parameters of the target basic unit to obtain the second physical property parameter, including: Determining the number of the target basic units to be deleted and the pseudopotential information corresponding to the deleted target basic units; Deleting position parameters of the basic units of the deleted number in the first test result according to the deleted number; At the location of the deleted target basic unit, the pseudopotential information corresponding to the deleted target basic unit is deleted.

6. The method according to claim 2, characterized in that The operation includes replacing the basic unit, and modifying the first test result of the initial material structure according to the structural parameters of the target basic unit to obtain the second physical property parameter, including: Determining pseudopotential information corresponding to the basic unit and pseudopotential information corresponding to the replaced target basic unit; The pseudopotential information corresponding to the basic unit is subtracted from the location of the basic unit, and the pseudopotential information corresponding to the replaced target basic unit is added to the location of the basic unit.

7. The method according to claim 2, characterized in that The operation includes deforming the basic unit, and modifying the first test result of the initial material structure according to the structural parameters of the target basic unit to obtain the second physical property parameter, including: Determining a deformation position of the target basic unit and a physical quantity corresponding to the position of the deformed target basic unit; Modifying the position parameters of the basic unit corresponding to the deformation position in the first test result; According to the physical quantity corresponding to the position of the target basic unit of the deformation, the physical quantity of the basic unit corresponding to the deformation position is modified.

8. The method according to claim 2, characterized in that: The operation includes expanding the basic unit, and modifying the first test result of the initial material structure according to the structural parameters of the target basic unit to obtain the second physical property parameter, including: Determining the deformation amount of the target basic unit and the physical quantity corresponding to the position of the deformed target basic unit; The basic unit corresponding to the deformation amount in the first test result is expanded according to the deformation amount, and the physical quantity of the basic unit corresponding to the deformation amount is modified according to the physical quantity corresponding to the position of the target basic unit of the deformation.

9. A material performance testing device, characterized in that: The device comprises: A first testing module, used for acquiring first relevant parameters of an initial material structure, and testing the initial material structure according to the first relevant parameters to obtain a first testing result; The second testing module is used to obtain a simulated material structure according to the transformation of the initial material structure, obtain second related parameters of the simulated material structure, and test the simulated material structure according to the second related parameters to obtain a second testing result; the type of the initial material structure is consistent with the type of the simulated material structure.

10. A computer device comprising a memory and a processor, wherein the memory stores a computer program, characterized in that: When the processor executes the computer program, the steps of the method according to any one of claims 1 to 8 are implemented.

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