Method, device and computer equipment for testing material properties

Abstract

The application relates to a material performance test method, device and computer equipment. The method comprises the following steps: obtaining 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; obtaining a simulation material structure by transforming the initial material structure, obtaining a second related parameter of the simulation material structure, and testing the simulation material structure 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 simulation material structure. The second related parameter of the simulation material structure closer to the real physical property can be more accurately determined by adopting the method, so that the simulation material structure is tested according to the more accurate second related parameter, the second test result can be obtained more quickly by using less iteration steps, and therefore the material performance test efficiency can be improved when facing the test demand of batch material structures.

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 materials science and manufacturing, a variety of material performance testing methods have emerged. These methods typically use first-principles methods to test a single material structure. With the increasing variety of materials, batch testing of multiple materials with similar structures is necessary.

[0003] However, when faced with the testing requirements for 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 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.

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

[0009] Operating the basic units in the initial material structure to obtain at least one of the simulated material structure and the second basic structure parameters; the operation includes at least one of adding a basic unit, deleting a basic unit, moving a position of the basic unit, replacing a basic unit, deforming the basic unit, and expanding a cell of the basic unit;

[0010] 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; the target basic unit is the basic unit after the operation.

[0011] In one of the embodiments, the operation includes position moving of the basic units, and the modifying of the first test result of the initial material structure according to the structure parameters of the target basic unit to obtain the second physical performance parameter includes:

[0012] determining original positions of the basic units and target positions of the target basic units in the simulated material structure, and pseudo potential information corresponding to the target basic units;

[0013] modifying position parameters of the basic units in the first test result according to the target positions;

[0014] subtracting the pseudo potential information corresponding to the target basic units at the original positions in the first test result, and adding the pseudo potential information corresponding to the target basic units at the target positions.

[0015] In one of the embodiments, the operation includes adding of the basic units, and the modifying of the first test result of the initial material structure according to the structure parameters of the target basic unit to obtain the second physical performance parameter includes:

[0016] determining an added number of the target basic units, and pseudo potential information corresponding to the added target basic units;

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

[0018] adding the pseudo potential information corresponding to the added target basic units at positions of the added target basic units.

[0019] In one of the embodiments, the operation includes deleting of the basic units, and the modifying of the first test result of the initial material structure according to the structure parameters of the target basic unit to obtain the second physical performance parameter includes:

[0020] determining a deleted number of the target basic units, and pseudo potential information corresponding to the deleted target basic units;

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

[0022] deleting the pseudo potential information corresponding to the deleted target basic units at positions of the deleted target basic units.

[0023] In one embodiment, the operation includes replacing the basic unit, and the modification of 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 includes:

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

[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 modification of 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 includes:

[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 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, configured to obtain first relevant parameters of an initial material structure, and test the initial material structure according to the first relevant parameters to obtain a first test 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 test 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 comprising 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 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.

[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 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.

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

[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 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.

[0045] The above-mentioned material property testing method, apparatus, and computer device obtain first relevant parameters of an initial material structure, test the initial material structure based on the first relevant parameters, and obtain a first test result; transform the initial material structure to obtain a simulated material structure, obtain second relevant parameters of the simulated material structure, and test the simulated material structure based on the second relevant parameters 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 based on the initial material structure and can quickly and accurately obtain the second relevant parameters of the simulated material structure. Compared with the related art method of obtaining the second relevant parameters based on pseudopotential, the present application can more accurately determine an initial guess of the simulated material structure that is closer to the actual physical properties by modifying the first test result. Therefore, the simulated material structure can be tested based on the more accurate second relevant parameters (i.e., the initial guess of the simulated material structure), and the second test result can be obtained more quickly using fewer iterations, thereby improving the efficiency of material property testing when meeting the testing needs 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 following briefly introduces the drawings required for use in the embodiments of the present application or related technical descriptions. 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 any creative work.

[0047] Figure 1 FIG. 1 is an application environment diagram of a material performance testing method in one embodiment;

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

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

[0050] Figure 4 Schematic diagram of a flow chart of a material performance testing method in another embodiment;

[0051] Figure 5 1 is a structural block diagram of a material performance testing device in one embodiment. DETAILED DESCRIPTION

[0052] In order to make the purpose, technical solutions and advantages of this application more clear, the following further describes this application in detail with reference to the accompanying drawings and embodiments. It should be understood that the specific embodiments described herein are only used to explain this application and are not intended to limit this application.

[0053] Unless otherwise defined, all technical and scientific terms used herein have the same meaning as commonly understood by those skilled in the art 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" and any variations thereof in the specification and claims of this application and the above-mentioned figure descriptions are intended to cover non-exclusive inclusions.

[0054] In the description of the embodiments of this application, the technical terms "first" and "second" are used only to distinguish different objects and should not be understood to indicate or imply relative importance or implicitly specify the quantity, specific order, or primary and secondary relationship of the indicated technical features. In the description of the embodiments of this application, the meaning of "plurality" is more than two, unless otherwise clearly and specifically defined.

[0055] References herein to "embodiments" mean that a particular feature, structure, or characteristic described in connection with the embodiments may be included in at least one embodiment of the present application. The appearance of this phrase in various places in the specification does not necessarily refer to the same embodiment, nor does it constitute an independent or alternative embodiment that is mutually exclusive of other embodiments. It is understood, both explicitly and implicitly, 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, a variety of material performance testing methods have emerged. The material performance testing methods in related technologies generally use first-principles methods for testing a single material structure. First-principles is a method of simulating and calculating the physical properties of materials or molecules by programming the basic principles of quantum mechanics. It is currently widely used in lithium-ion batteries, biomedicine and other fields. Through the first-principles 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 calculations can be divided into the following categories:

[0058] The first type of calculation is to perform the first type of calculation on a material structure, which can obtain some physical properties of the material structure, such as energy bands, state density energy, force and stress, etc. The first type of calculation is the basis and core of the calculations in other categories.

[0059] The second type of calculation is performed on a material structure. Based on 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 required physical properties can be obtained based on the final result or process of the evolution, for example, the optimal structure, thermal conductivity, ion mobility, etc.

[0060] The third type involves performing the first type of calculations on a series of batches of slightly different material structures. Based on the differences between the batches and the results from the individual first type calculations, the desired physical properties can be analyzed. For example, mechanical properties and phonon spectra can be calculated from a series of material structures with identical atoms but slightly offset arrangements. Similarly, the effects of doping on the properties of a given system can be analyzed from a series of material structures with only a few atoms differing.

[0061] The fourth type involves collectively evolving a series of slightly different material structures to obtain the desired physical properties. For example, the NEB (nudged elastic band) algorithm can be used to determine ion migration paths and energy barriers.

[0062] With the increasing number of materials, batch testing of multiple materials with similar structures is necessary. This requires performing third- and fourth-category calculations on multiple materials with similar structures to achieve batch testing. Improving the efficiency of batch testing can be achieved by accelerating the first-category calculations within the third and fourth categories. These first-category calculations are performed through an iterative approach. Initial guesses of the physical properties of the system state (including quantities such as charge density and wave function) are first generated, and these properties are then iteratively updated to bring the initial guesses closer to the true values. The physical properties are considered to have reached the true state when they remain essentially unchanged before and after the iterations. However, due to the robustness limitations of the first-category algorithms in related technologies, for materials with complex structures, inaccurate initial guesses of the physical properties can lead to difficulty in convergence, resulting in inaccurate results. Therefore, the speed and accuracy of the initial guesses are crucial for both the speed and accuracy of the first-category calculations.

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

[0064] After introducing the background technology of the material performance testing method provided by the embodiment of the present application, the following briefly describes the implementation environment involved in the material performance testing method provided by the embodiment of the present application. The material performance testing method provided by the embodiment of the present application can be applied to Figure 1 The computer device shown in the figure can be a terminal or a server. The computer device includes a processor, memory, an input / output interface, a communication interface, a display unit, and an input device. The processor, memory, and input / output interface are connected via a system bus, while the communication interface, display unit, and input device are connected to the system bus via the input / output interface. The processor of the computer device provides computing and control capabilities. The memory of the computer device includes a non-volatile storage medium and internal memory. The non-volatile storage medium stores an operating system and computer programs. The internal memory provides an environment for the operating system and computer programs stored in the non-volatile storage medium. The input / output interface of the computer device is used to exchange information between the processor and external devices. The communication interface of the computer device is used to communicate with external terminals via wired or wireless means. The wireless means can be implemented via Wi-Fi, a mobile cellular network, NFC (near field communication), or other technologies. When executed by the processor, the computer program implements a material property testing method. The display unit of the computer device is used to produce a visual image and 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 casing, 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 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 terminal may include more or fewer components than shown in the figure, or combine certain components, or have a different component arrangement.

[0066] In one embodiment, Figure 2 As shown, a material performance testing method is provided, which is applied to Figure 1 The computer device in the example is used to illustrate the process, 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 first basic structural parameters and first physical property parameters of the initial material structure. The first basic structural parameters may include, but are not limited to, unit cell parameters and atomic positions of the initial material structure. The first physical property parameters may include, but are not limited to, physical properties or physical quantities corresponding to the initial material structure. The physical quantities may include, but are not limited to, charge density and wave function. The first test result refers to the physical properties of the initial material structure in a converged state obtained by iterative calculation based on the corresponding initial guess.

[0069] In the embodiments of the present application, the computer device can directly obtain the first basic structural parameters of the initial material structure and use the first type of calculation to determine the initially guessed physical properties or physical quantities corresponding to the initial material structure. The computer device can then perform tests or iterative calculations on 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, obtaining a simulated material structure according to the transformation of the initial material structure, acquiring second relevant parameters of the simulated material structure, and testing the simulated material structure according to the second relevant 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 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 and atomic positions 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. 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 initially guessed physical property or physical quantity corresponding to the simulated material structure. The computer device may then 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 the converged state.

[0073] In the above-mentioned material property testing method, a first relevant parameter of an 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 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. In an embodiment of the present application, a simulated material structure can be obtained by directly transforming the initial material structure, and the second relevant parameter of the simulated material structure can be quickly and accurately obtained. Compared with the related art method of obtaining the second relevant parameter based on pseudopotential, the present application can more accurately determine an initial guess of the simulated material structure that is closer to the actual physical properties by modifying the first test result. Therefore, the simulated material structure can be 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 iterations, thereby improving the efficiency of material property testing when facing the testing needs of batch material structures.

[0074] In one embodiment, the second related parameters include the second basic structure parameters and the second physical property parameters. Based on this, a method for obtaining the second related parameters of the simulated material structure is provided, that is, the "transformation of the initial material structure to obtain the simulated material structure, and obtaining the second related parameters of the simulated material structure" in the above S202 is as follows: Figure 3 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 second basic structural parameters and second physical property parameters, and the operations may include, but are not limited to, at least one of adding a basic unit, deleting a basic unit, moving a basic unit, replacing a basic unit, deforming a basic unit, and expanding a basic unit. Basic units may include, but are not limited to, atoms, unit cells, and the like.

[0077] In an embodiment of the present application, a computer device may first determine a test task to be performed and determine an operation corresponding to the test task. For example, if the test task is a task of calculating a phonon spectrum, the corresponding operation includes an operation of moving the position of a basic unit (such as changing the position of an existing atom), a deformation operation of the basic unit (such as constructing a supercell), etc.; if the test task is a task of calculating mechanical properties, the corresponding operation includes an operation of moving the position of a basic unit (such as changing the position of an existing atom), a deformation operation of the basic unit (such as deforming a unit cell), etc.; if the test task is a task of calculating doping, the corresponding operation includes an operation of replacing the basic unit (such as replacing an existing atom with an atom of another element), etc.; if the test task is a task of calculating vacancy, the corresponding operation includes an operation of deleting the basic unit (such as deleting an existing atom), etc.; if the test task is a task of calculating interstitial atoms, the corresponding operation includes an operation of adding a basic unit (such as adding a new atom), etc.; if the test task is a task of calculating NEB, the corresponding operation includes an operation of moving the position of the basic unit (such as changing the position of an existing atom), 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 the second basic structure parameters 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 modify the first test result of the initial material structure corresponding to the above operation and the structural parameters of the target basic unit based on the structural parameters of the target basic unit to obtain the second physical property parameters of the at least one simulated material structure.

[0081] In this embodiment, operations can be performed directly on the basic units in the initial material structure to efficiently obtain at least one simulated material structure and second basic structure parameters. The operations include at least one of adding a basic unit, deleting a basic unit, moving a basic unit, replacing a basic unit, deforming a basic unit, and expanding a basic unit. Subsequently, the first test results of the initial material structure can be directly modified based on the structural parameters of the target basic unit after the operations, thereby obtaining more accurate second physical property parameters.

[0082] In one embodiment, the above operation includes moving the basic unit. Based on this, a method for modifying the first test result is provided, namely, the "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 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.

[0086] In an embodiment of the present application, if the above-mentioned operation includes an operation to move 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] For example, 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. Therefore, 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 at 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 adding a basic unit. Based on this, an implementation method for modifying the first test result is provided, namely, the above S302 "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" includes:

[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 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 an embodiment of the present application, if the aforementioned operation includes adding a basic unit, in which case the basic unit may be an atom, the computer device may determine the number of target basic units added after the operation, as well as the pseudopotential information corresponding to the newly added target basic units. Thus, based on the number of newly added target basic units, the position parameters of the newly added 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 units at each position where the newly added target basic units are located.

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

[0095] In an embodiment, the operation includes an operation of deleting the basic units, based on which, an implementation of modifying the first test result, i.e., the "modifying the first test result of the initial material structure according to the structure parameters of the target basic unit to obtain the second physical performance parameter" in S302, includes:

[0096] determining the number of deleted target basic units and the pseudo-potential information corresponding to the deleted target basic units.

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

[0098] deleting the pseudo-potential information corresponding to the deleted target basic units at the positions of the deleted target basic units.

[0099] In an embodiment, if the operation includes an operation of deleting the basic units, the basic units can be atoms, and the computer device can determine the number of deleted target basic units and the pseudo-potential information corresponding to the deleted target basic units. Thus, the position parameters of the number of deleted basic units can be deleted in the first test result according to the number of deleted target basic units, and the pseudo-potential information corresponding to the deleted target basic units can be deleted at the positions of the deleted target basic units.

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

[0101] In an embodiment, the operation includes an operation of replacing the basic units, based on which, an implementation of modifying the first test result, i.e., the "modifying the first test result of the initial material structure according to the structure parameters of the target basic unit to obtain the second physical performance parameter" in S302, includes:

[0102] determining the pseudo-potential information corresponding to the basic units and the pseudo-potential information corresponding to the replaced target basic units.

[0103] subtracting the pseudo-potential information corresponding to the basic units at the positions of the basic units and adding the pseudo-potential information corresponding to the replaced target basic units at the positions of the basic units.

[0104] In an embodiment of the present application, if the above-mentioned operation includes an operation of replacing a basic unit, in which case the basic unit may be an atom, the computer device may 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 may 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 may delete the pseudopotential information corresponding to the basic unit to be replaced, and add the pseudopotential information corresponding to the target basic unit to be replaced at the location of the basic unit to be replaced. It should be noted that, in the case of an operation of replacing a basic unit, the positions of the basic unit 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 deforming the basic unit. Based on this, a method for modifying the first test result is provided, namely, the "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 the basic unit, illustratively, the operation of deforming the basic unit includes a unit cell deformation operation, and the basic unit at this time can be a unit cell, then the computer device can 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 can 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 real space, and stretch the physical quantity to deform the unit cell. After that, the stretched physical quantity can 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 can 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, and will not change 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 expanding the basic unit. Based on this, an implementation method for modifying the first test result is provided, that is, the "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 includes:

[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, illustratively, 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 deformation amount 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 deformation position 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 deformation amount in the expansion method, and then the expanded physical quantity can be processed by interpolation to obtain the physical quantity of the grid point after the cell expansion, and then the physical quantity of the grid point after the cell expansion can be normalized to obtain the second physical performance parameter. It should be noted that the process of the cell expansion operation 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 be multiplied as the number of unit cells changes.

[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] In summary of 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 second basic structure parameters; the operations include at least one of adding a basic unit, deleting a basic unit, moving a basic unit, replacing a basic unit, deforming a basic unit, and expanding 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] The specific implementation of the above operations, transformations and modifications can be referred to the above embodiments and will not be described in detail here.

[0123] In the above-mentioned material property testing method, first relevant parameters of an initial material structure are obtained, and the initial material structure is tested based on the first relevant parameters to obtain a first test result; a simulated material structure is obtained based on the initial material structure transformation, second relevant parameters of the simulated material structure are obtained, and the simulated material structure is tested based on the second relevant parameters to obtain a second test result; the type of the initial material structure is consistent with the type of the simulated material structure. In the embodiment of the present application, the simulated material structure can be directly transformed from the initial material structure to obtain the simulated material structure, and the second relevant parameters of the simulated material structure can be quickly and accurately obtained. Compared with the related art method of obtaining the second relevant parameters based on pseudopotential, the present application can more accurately determine an initial guess of the simulated material structure that is closer to the actual physical properties by modifying the first test result. Therefore, the simulated material structure can be tested based on the more accurate second relevant parameters (i.e., the initial guess of the simulated material structure), and the second test result can be obtained more quickly using fewer iterations. This can effectively solve the slow calculation speed and difficulty in convergence of the third and fourth categories in first-principles calculations, thereby improving the efficiency of material property testing when meeting the needs of testing batch material structures.

[0124] It should be understood that, although the steps in the flowcharts of the above embodiments are shown in sequence as indicated by the arrows, these steps are not necessarily performed in the order indicated by the arrows. Unless otherwise specified herein, there is no strict order restriction on the execution of these steps, and these steps can be performed in other orders. Moreover, at least a portion of the steps in the flowcharts of the above embodiments may include multiple steps or multiple stages, and these steps or stages are not necessarily performed at the same time, but can be performed at different times. The execution order of these steps or stages is not necessarily to be performed in sequence, but can be performed in turn or alternately with other steps or at least a portion of steps or stages in other steps.

[0125] Based on the same inventive concept, embodiments of the present application also provide a material property testing device for implementing the aforementioned material property testing method. The solution to the problem provided by this device is similar to the solution described in the aforementioned method. Therefore, the specific limitations of one or more material property testing device embodiments provided below can be found in the limitations of the material property testing method described above and will not be repeated here.

[0126] In one example embodiment, as shown in Figure 5 A testing device for material performance is provided, comprising: a first testing module 31 and a second testing module 32, wherein:

[0127] The first testing module 31 is configured to acquire a first related parameter of an initial material structure, and perform a test on the initial material structure according to the first related parameter to obtain a first test result.

[0128] The second testing module 32 is configured to obtain a simulation material structure by transforming the initial material structure, acquire a second related parameter of the simulation material structure, and perform a test on the simulation material structure 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 simulation material structure.

[0129] In one example embodiment, the second related parameter comprises a second basic structure parameter and a second physical performance parameter, and the second testing module 32 comprises:

[0130] An operation unit is configured to perform an operation on a basic unit in the initial material structure to obtain at least one simulation material structure and the second basic structure parameter; the operation comprises at least one of an addition operation on the basic unit, a deletion operation on the basic unit, a position moving operation on the basic unit, a replacement operation on the basic unit, a deformation operation on the basic unit, and a cell expansion operation on the basic unit.

[0131] A modification unit is configured to modify the first test result of the initial material structure according to a structure parameter of a target basic unit to obtain the second physical performance parameter; the target basic unit is the basic unit after the operation.

[0132] In one example embodiment, the operation comprises a position moving operation on the basic unit, and the modification unit comprises:

[0133] A first determination subunit is configured to determine an original position of the basic unit, a target position of the target basic unit in the simulation material structure, and pseudo potential information corresponding to the target basic unit.

[0134] A first modification subunit is configured to modify a position parameter of the basic unit in the first test result according to the target position.

[0135] A second modification subunit is configured to subtract the pseudo potential information corresponding to the target basic unit at the original position in the first test result, and add the pseudo potential information corresponding to the target basic unit at the target position.

[0136] In one example embodiment, the operation comprises an addition operation on the basic unit, and the modification unit comprises:

[0137] The second determining sub-unit is configured to determine a number of added target basic units and pseudo-potential information corresponding to the added target basic units;

[0138] The first adding sub-unit is configured to add position parameters of the added target basic units in the first test result according to the number of added target basic units;

[0139] The second adding sub-unit is configured to add the pseudo-potential information corresponding to the added target basic units at positions of the added target basic units.

[0140] In one of the embodiments, the operation includes deleting the basic units, and the modifying unit includes:

[0141] The third determining sub-unit is configured to determine a number of deleted target basic units and pseudo-potential information corresponding to the deleted target basic units;

[0142] The first deleting sub-unit is configured to delete position parameters of the deleted target basic units in the first test result according to the number of deleted target basic units;

[0143] The second deleting sub-unit is configured to delete the pseudo-potential information corresponding to the deleted target basic units at positions of the deleted target basic units.

[0144] In one of the embodiments, the operation includes replacing the basic units, and the modifying unit includes:

[0145] The fourth determining sub-unit is configured to determine pseudo-potential information corresponding to the basic units and pseudo-potential information corresponding to the replaced target basic units;

[0146] The third modifying sub-unit is configured to subtract the pseudo-potential information corresponding to the basic units at positions of the basic units and add the pseudo-potential information corresponding to the replaced target basic units at the positions of the basic units.

[0147] In one of the embodiments, the operation includes deforming the basic units, and the modifying unit includes:

[0148] The first physical quantity determining sub-unit is configured to determine a deformed position of a target basic unit and a physical quantity corresponding to a position of the deformed target basic unit;

[0149] The position parameter modifying sub-unit is configured to modify position parameters of the basic units corresponding to the deformed position in the first test result;

[0150] The physical quantity modifying sub-unit is configured to modify the physical quantity of the basic units corresponding to the deformed position according to the physical quantity corresponding to the position of the deformed target basic unit.

[0151] In one of the embodiments, the operation includes expanding the basic units, and the modifying 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 aforementioned material property testing device may be implemented in whole or in part through software, hardware, or a combination thereof. Each module may be embedded in or independent of a processor in a computer device in the form of hardware, or may be stored in a memory in the computer device in the form of software, so that the processor can call and execute the corresponding operations of each module.

[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, memory, an input / output interface, a communication interface, a display unit, and an input device. The processor, memory, and input / output interface are connected via a system bus, and the communication interface, display unit, and input device are connected to the system bus via 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 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 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 external devices. The communication interface of the computer device is used to communicate with external terminals via wired or wireless means, and the wireless means can be implemented via Wi-Fi, a mobile cellular network, near-field communication (NFC), or other technologies. When executed by the processor, the computer program implements a material property testing method. The display unit of the computer device is used to form a visually visible image, and 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 casing, 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 shown in the figure, or combine certain components, or have a different component arrangement.

[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. The simulated material structure is obtained by transforming the initial material structure, and the second related parameters of the simulated material structure are obtained. When the processor executes the computer program, the following steps are further implemented:

[0161] 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 a basic unit, deleting a basic unit, moving a basic unit, replacing a basic unit, deforming a basic unit, and expanding a 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 parameters; 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, it further implements the following steps:

[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 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.

[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. When the processor executes the computer program, it further implements the following steps:

[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, it further implements the following steps:

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

[0173] Deleting 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, it further implements the following steps:

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

[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. When the processor executes the computer program, it further implements the following steps:

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

[0180] modifying a position parameter of the basic unit corresponding to the deformation position in the first test result;

[0181] modifying a physical quantity of the basic unit corresponding to the deformation position according to the physical quantity corresponding to the position of the deformed target basic unit.

[0182] In one embodiment, the operations include expanding the basic unit, modifying the first test result of the initial material structure according to the structure parameter of the target basic unit, obtaining the second physical performance parameter, and the processor further implements the following steps when executing the computer program:

[0183] determining a deformation number of the target basic unit, and a physical quantity corresponding to the position of the deformed target basic unit;

[0184] expanding the basic unit corresponding to the deformation number in the first test result according to the deformation number, and modifying the physical quantity of the basic unit corresponding to the deformation number according to the physical quantity corresponding to the position of the deformed target basic unit.

[0185] In one embodiment, a computer readable storage medium is provided, and the computer readable storage medium stores a computer program. The computer program is executed by a processor to implement the following steps:

[0186] obtaining 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;

[0187] obtaining a second related parameter of a simulation material structure obtained by transforming the initial material structure, and testing the simulation material structure 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 simulation material structure.

[0188] In one embodiment, the second related parameter includes a second basic structure parameter and a second physical performance parameter, the simulation material structure is obtained by transforming the initial material structure, and the second related parameter of the simulation material structure is obtained. The computer program is executed by the processor to further implement the following steps:

[0189] performing operations on the basic unit in the initial material structure to obtain at least one simulation material structure and the second basic structure parameter; the operations include at least one of an addition operation on the basic unit, a deletion operation on the basic unit, a position moving operation on the basic unit, a replacement operation on the basic unit, a deformation operation on the basic unit, and an expansion operation on 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 parameters; 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, it further implements the following steps:

[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 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.

[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. When the computer program is executed by the processor, it 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, it further implements the following steps:

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

[0201] Deleting 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, it further implements the following steps:

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

[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. When the computer program is executed by the processor, it 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 further implemented:

[0211] Determine the amount of deformation 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 will understand that all or part of the processes in the above-mentioned embodiments can be implemented by instructing the relevant hardware through a computer program. 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 memory, database or other media 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. By way of illustration and not limitation, RAM can take various forms, such as static random access memory (SRAM) or dynamic random access memory (DRAM). The databases involved in the various embodiments provided herein may include at least one of a relational database and a non-relational database. Non-relational databases may include, but are not limited to, blockchain-based distributed databases. The processors involved in the various embodiments provided herein may be, but are not limited to, general-purpose processors, central processing units (CPUs), graphics processing units (GPUs), digital signal processors (DSPs), programmable logic devices (PLDs), quantum computing-based data processing logic devices, artificial intelligence (AI) processors, and the like.

[0215] The technical features of the above embodiments can be combined arbitrarily. In order 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 ways of the present application, and the description is specific and detailed, but it should not be understood as a limitation to the patent scope of the present application. It should be pointed out that for ordinary skilled in the art, without departing from the concept of the present application, several modifications and improvements can be made, which all belong to the protection scope of the present application. Therefore, the protection scope of the present application should be subject to the appended 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 based on the first relevant parameters to obtain a first test result; the initial material structure is an initial structure in a series of batch material structures, and the first relevant parameters of the initial material structure include a first basic structural parameter and a first physical property parameter of the initial material structure; the first test result is a physical property of the initial material structure in a converged state obtained by iterative calculation based on a corresponding initial guess; transforming the initial material structure to obtain a simulated material structure, obtaining second relevant parameters of the simulated material structure, and testing the simulated material structure according to the second relevant parameters to obtain a second test result; the type of the initial material structure is consistent with the type of the simulated material structure; The second related parameters include a second basic structure parameter and a second physical property parameter. The simulated material structure is obtained by transforming the initial material structure, and the second related parameters of the simulated material structure are obtained, including: Operating the basic units in the initial material structure to obtain at least one of the simulated material structure and the second basic structure parameters; the operation includes at least one of adding a basic unit, deleting a basic unit, moving a position of the basic unit, replacing a basic unit, deforming the basic unit, and expanding a cell of the basic unit; 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; the target basic unit is the basic unit after the operation.

2. The method according to claim 1, 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, as well as 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.

3. The method according to claim 1, 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 pseudopotential information corresponding to the newly added target basic units; Adding position parameters of the newly added number of basic units to 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.

4. The method according to claim 1, wherein 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 deleted target basic units and pseudopotential information corresponding to the deleted target basic units; Deleting position parameters of the deleted number of basic units 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.

5. The method according to claim 1, wherein 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 target basic unit to be replaced; 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.

6. The method according to claim 1, 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 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.

7. The method according to claim 1, 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.

8. A material performance testing device, characterized in that: The device comprises: a first testing module, configured to obtain first relevant parameters of an initial material structure, and to test the initial material structure according to the first relevant parameters to obtain a first test result; the initial material structure is an initial structure in a series of batch material structures, and the first relevant parameters of the initial material structure include a first basic structural parameter and a first physical property parameter of the initial material structure; the first test result is a physical property of the initial material structure in a converged state obtained by iterative calculation based on a corresponding initial guess; a second testing module, configured to transform the initial material structure to obtain a simulated material structure, obtain second relevant parameters of the simulated material structure, and test the simulated material structure according to the second relevant parameters to obtain a second test result; the type of the initial material structure is consistent with the type of the simulated material structure; The second related parameters include a second basic structural parameter and a second physical property parameter. The simulated material structure is obtained by transforming the initial material structure. The second test module includes: an operating unit, configured to operate the basic units in the initial material structure to obtain at least one of the simulated material structure and the second basic structure parameters; the operation includes at least one of adding a basic unit, deleting a basic unit, moving a basic unit, replacing a basic unit, deforming a basic unit, and expanding a cell of the basic unit; 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 parameter; the target basic unit is the basic unit after the operation.

9. A computer device comprising a memory and a processor, wherein the memory stores a computer program, wherein: When the processor executes the computer program, the steps of the method according to any one of claims 1 to 7 are implemented.

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