A traversal calculation method and device for lattice mismatch

Abstract

The present invention discloses a traversal calculation method and device for lattice mismatch, belonging to the field of material structure characterization and modeling calculation technology. The method comprises: S1: importing the preset POSCAR files of the first and second phases respectively, inputting the preset consideration elements of each phase, obtaining a first unit cell corresponding to the first phase and a second unit cell corresponding to the second phase; S2: expanding the first unit cell and the second unit cell respectively to obtain a first supercell and a second supercell; S3: traversing to find atomic combinations suitable for lattice mismatch calculation; S4: screening the interatomic edge angle length information of the traversed atomic combinations to obtain interface combination information that meets the requirements between the phases; S5: performing lattice mismatch calculation based on the screened interface combination information between the phases, and finally retaining the corresponding lattice that meets the requirements. This method provides the possibility of obtaining interface information and traversal calculation of the lattice mismatch of the crystal.

Description

Technical Field

[0001] The present invention relates to the technical field of material structure characterization and modeling calculation, and in particular to a traversal calculation method and device for lattice mismatch. Background Art

[0002] As a surface defect in the crystal, the interface hinders dislocation movement during plastic deformation, affecting the mechanical properties of metal alloys, composite materials, and membrane materials. Therefore, regulating the interface bonding phase relationship can improve the bonding strength and stability of the material. However, the microscopic orientation of the interface bonding is difficult to obtain during experimental research and computational modeling.

[0003] There is no unified definition formula for lattice mismatch, a parameter used to measure the degree of interface matching between two physical phases. Moreover, how to extract the interface information of the phases when calculating the lattice mismatch remains a challenge in the industry.

[0004] Therefore, there is an urgent need to solve the technical problems of using computers to screen matching crystal planes and traversal calculation methods based on the size of the lattice mismatch.

[0005] In view of this, the present invention is proposed. Summary of the Invention

[0006] One of the objectives of the present invention is to provide a traversal calculation method for lattice mismatch to solve the above technical problems.

[0007] A second object of the present invention is to provide a traversal calculation device for lattice mismatch.

[0008] A third object of the present invention is to provide an electronic device related to the above-mentioned traversal calculation method of lattice mismatch.

[0009] A fourth object of the present invention is to provide a readable storage medium related to the above-mentioned traversal calculation method of lattice mismatch.

[0010] This application can be implemented as follows:

[0011] In a first aspect, the present application provides a method for calculating lattice mismatch by traversal, which comprises the following steps:

[0012] S1: Import the preset poscar files of the first and second phases respectively, input the preset consideration elements of each phase, and obtain the first primitive cell corresponding to the first object and the second primitive cell corresponding to the second object;

[0013] S2: Expand the first primitive cell and the second primitive cell respectively to obtain the first supercell and the second supercell;

[0014] S3: Traverse to find the atomic combination suitable for lattice mismatch calculation;

[0015] S4: screening the interatomic edge length information of the traversed atomic combinations to obtain the interface combination information between the physical phases that meets the requirements;

[0016] S5: Calculate the lattice mismatch based on the screened interface combination information between the physical phases, and ultimately retain the corresponding lattice that meets the requirements.

[0017] In an optional embodiment, the cell expansion in S2 is to extend and expand each primitive cell in S1 into a 4×4×4 supercell.

[0018] In an optional embodiment, in S3, the method for finding an atomic combination suitable for lattice mismatch calculation includes:

[0019] Obtaining parameter information of the supercell obtained after cell expansion, including atomic coordinates, lattice constants, and axis angles;

[0020] From the central cell of the supercell obtained by cell expansion, relevant atomic information that meets the preset requirements is searched outward to form the corresponding atomic combination.

[0021] In an optional embodiment, the relevant atomic information that meets the preset requirements includes: the distance between atoms is The atoms form a lattice with angles of 40-120°.

[0022] In an optional embodiment, in S4, the screening of the interatomic edge angle length information is performed in the following manner:

[0023] Define the side length of each lattice selected from the first phase as a, define the side length of each lattice selected from the second phase as b, compare each side of each lattice selected from the first phase with each side of each lattice selected from the second phase, and if a / (a+b) is less than 5%, retain the relevant lattice.

[0024] In an optional embodiment, in S5, the lattice mismatch calculation formula is as follows:

[0025]

[0026] Wherein, μ is the value of the lattice mismatch, A is the area of ​​the lattice of the first phase selected by S4, B is the area of ​​the lattice of the second phase selected by S4, and Ω is the area of ​​the overlapping region between the lattice of the first phase selected by S4 and the lattice of the second phase selected by S4.

[0027] In an optional embodiment, the corresponding lattice that meets the requirements is a related lattice with a lattice mismatch of less than 0.5.

[0028] In a second aspect, the present application provides a device for calculating lattice mismatch through traversal, the device comprising:

[0029] A phase input module is used to input the preset poscar files of the first phase and the second phase, as well as the preset consideration elements of each phase;

[0030] A cell expansion module, used to expand the first primitive cell and the second primitive cell respectively;

[0031] The traversal search module is used to traverse and search for atomic combinations suitable for lattice mismatch calculation;

[0032] The interatomic edge length information screening module is used to screen the interatomic edge length information of the traversed atomic combinations to obtain the interface combination information between the physical phases that meets the requirements;

[0033] The lattice mismatch calculation module is used to calculate the lattice mismatch based on the screened interface combination information between the physical phases.

[0034] In a third aspect, the present application provides an electronic device comprising a processor and a memory, wherein the memory stores computer-readable instructions. When the computer-readable instructions are executed by the processor, the steps in the traversal calculation method of the lattice mismatch as described in any of the aforementioned embodiments are executed.

[0035] In a fourth aspect, the present application provides a readable storage medium having a computer program stored thereon. When the computer program is executed by a processor, the computer program runs the steps of the traversal calculation method of the lattice mismatch as described in any of the aforementioned embodiments.

[0036] The beneficial effects of this application include:

[0037] This application calculates the lattice mismatch by similar modeling, expanding the unit cell, calculating the distance and angle between atoms, screening redundant information, and calculating interface information. It can then use database technology to screen out the smallest lattice mismatch between the two phases and obtain the most matching crystal plane index when the two phases are combined at the interface. It provides a feasible way to obtain other interface information and traversal calculation methods of the lattice mismatch in crystal materials, and can play a guiding role in experimentally controlling crystal plane orientation and simulating heterojunction modeling. BRIEF DESCRIPTION OF THE DRAWINGS

[0038] In order to more clearly illustrate the technical solutions of the embodiments of the present invention, the following briefly introduces the drawings required for use in the embodiments. It should be understood that the following drawings only illustrate certain embodiments of the present invention and therefore should not be regarded as limiting the scope. For ordinary technicians in this field, other relevant drawings can be obtained based on these drawings without paying any creative work.

[0039] Figure 1 is a structural block diagram of an electronic device that can be applied to the present application;

[0040] Figure 2 A flow chart of a traversal calculation method for lattice mismatch provided in this application;

[0041] Figure 3 This is a structural block diagram of a traversal calculation device for lattice mismatch provided by the present application;

[0042] Figures 4 to 6 These are partial results of the traversal calculation of the lattice mismatch in Example 1 of this application.

[0043] Icons: 100-electronic device; 110-lattice mismatch traversal calculation device; 120-memory; 130-storage controller; 140-processor; 150-peripheral interface; 160-input and output unit; 170-audio unit; 180-display unit; 111-phase input module; 112-cell expansion module; 113-traversal search module; 114-interatomic edge angle length information screening module; 115-lattice mismatch calculation module. DETAILED DESCRIPTION

[0044] To make the purpose, technical solutions and advantages of the embodiments of the present invention clearer, the technical solutions in the embodiments of the present invention are described clearly and completely below. Where specific conditions are not specified in the embodiments, conventional conditions or conditions recommended by the manufacturer are used. Where the manufacturer of the reagents or instruments is not specified, all are conventional products that can be purchased commercially.

[0045] The traversal calculation method and device for lattice mismatch provided in this application are described in detail below.

[0046] Please refer to this application Figure 1 , Figure 1 The electronic device 100 may include a lattice mismatch calculation device 110, a memory 120, a storage controller 130, a processor 140, a peripheral interface 150, an input / output unit 160, an audio unit 170, and a display unit 180.

[0047] The memory 120, storage controller 130, processor 140, peripheral interface 150, input / output unit 160, audio unit 170, and display unit 180 are electrically connected to each other, directly or indirectly, to enable data transmission or interaction. For example, the electrical connection between the components can be achieved via one or more communication buses or signal lines.

[0048] For reference, the lattice mismatch traversal calculation device 110 includes at least one software function module that can be stored in the memory 120 in the form of software or firmware, or embedded in the operating system (OS) of the lattice mismatch traversal calculation device 110. The processor 140 is configured to execute the executable module stored in the memory 120, such as the software function module or computer program included in the lattice mismatch traversal calculation device 110.

[0049] Among them, the memory 120 is illustratively but not limitatively a random access memory 120 (RAM), a read-only memory 120 (ROM), a programmable read-only memory 120 (PROM), an erasable read-only memory 120 (EPROM), and an electrically erasable read-only memory 120 (EEPROM).

[0050] The memory 120 is used to store programs. The processor 140 executes the programs after receiving the execution instructions. The method executed by the process-defined server disclosed in the above content can be applied to the processor 140 or implemented by the processor 140.

[0051] For reference, the processor 140 can be an integrated circuit chip with signal processing capabilities, for example, a general-purpose processor 140, including a central processing unit 140 (CPU) or a network processor 140 (NP); it can also be a digital signal processor 140 (DSP), an application-specific integrated circuit (ASIC), a field-programmable gate array (FPGA), or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components, etc. The processor 140 can implement or execute the various methods, steps, and logic block diagrams disclosed in the embodiments of the present invention. In addition, the general-purpose processor 140 can be a microprocessor 140 or any conventional processor 140.

[0052] The peripheral interface 150 couples various input / output devices to the processor 140 and the memory 120. In some embodiments, the peripheral interface 150, the processor 140, and the memory controller 130 can be implemented in a single chip. In other embodiments, they can be implemented in separate chips.

[0053] The input / output unit 160 is used to provide input data to the user to enable interaction between the user and the server (or local terminal). The input / output unit 160 can be, for example but not limited to, a mouse and a keyboard.

[0054] The audio unit 170 provides an audio interface to the user and may include one or more microphones, one or more speakers, and an audio circuit.

[0055] The display unit 180 provides an interactive interface (e.g., a user operation interface) between the electronic device 100 and the user or is used to display image data for the user's reference. In the present application, the display unit 180 may be a liquid crystal display or a touch display, etc. However, when the display unit 180 is a touch display, it may be a capacitive touch screen or a resistive touch screen that supports single-point and multi-touch operations. Supporting single-point and multi-touch operations means that the touch display can sense touch operations generated simultaneously from one or more locations on the touch display, and the sensed touch operations are handed over to the processor 140 for calculation and processing.

[0056] I understand. Figure 1 The structure shown is for illustration only. The electronic device 100 involved in this application may also include Figure 1 More or fewer components than shown, or with Figure 1 Different configurations shown. Figure 1 Each component shown in the figure can be implemented by hardware, software or a combination thereof.

[0057] Please refer to Figure 2 , Figure 2 A flow chart of the traversal calculation method for lattice mismatch provided in this application, the method comprising the following steps:

[0058] S1: Import the preset poscar files of the first and second phases respectively, input the preset consideration elements of each phase, and obtain the first primitive cell corresponding to the first object and the second primitive cell corresponding to the second object.

[0059] For reference, this step can be performed in the software pycharm.

[0060] In some embodiments, the first phase and the second phase may be aluminum and aluminum oxide, respectively; in other embodiments, the first phase and the second phase may be iron and iron oxide, respectively; in other embodiments, the first phase and the second phase may be copper and copper oxide, respectively; in other embodiments, the first phase and the second phase may be aluminum and zirconium aluminide (Al3Zr), respectively.

[0061] It should be noted that the first phase and the second phase mentioned in this application may be any other solid phase to be studied in addition to the substances listed above.

[0062] S2: Expand the first primitive cell and the second primitive cell respectively to obtain a first supercell and a second supercell.

[0063] In some embodiments, cell expansion involves extending each primitive cell in S1 into a 4×4×4 supercell. This means that the primitive cell is expanded on the x-axis, y-axis, and z-axis by a multiple of 4. This expansion allows for a higher accuracy of the result.

[0064] It should be noted that the specific methods for cell expansion and supercell can be referred to relevant existing technologies (such as CN202111097508.4), and will not be elaborated here.

[0065] S3: Traverse and find the atomic combination suitable for lattice mismatch calculation.

[0066] In this step, the method for finding an atomic combination suitable for lattice mismatch calculation can refer to:

[0067] Obtain parameter information of the supercell obtained after cell expansion, which parameter information exemplarily includes atomic coordinates, lattice constants, and axis angles. For reference, refer to CN202111097508.4 to obtain all atomic coordinates in the unit cell converted into spatial coordinate system coordinates, lattice constant values ​​of related phases, axis angles, unit cell expansion multiples and other parameters.

[0068] Subsequently, the relevant atomic information that meets the preset requirements is searched outward from the central cell of the supercell obtained by cell expansion to form the corresponding atomic combination.

[0069] The above-mentioned relevant atomic information that meets the preset requirements includes:

[0070] The distance between atoms is 7-13

[0071] By arrangement and combination, the atoms mentioned above are arranged from the center of the supercell If it can be or etc., can also be Any other value within the range.

[0072] The angle of the lattice formed by the atoms is 40-120°, such as 40°, 45°, 50°, 55°, 60°, 65°, 70°, 75°, 80°, 85°, 90°, 95°, 100°, 105°, 110°, 115° or 120°, etc., or any other value within the range of 40-120°.

[0073] By finding the atomic combination suitable for lattice mismatch calculation based on the distance range between atoms and the angle range of the lattice formed by atoms, a more accurate measurement of the degree of interface matching between two phases can be obtained.

[0074] S4: Screen the interatomic edge length information of the traversed atomic combinations to obtain the interface combination information between the physical phases that meets the requirements.

[0075] As a reference, the screening of interatomic edge length information can be performed as follows:

[0076] Define the side length of each lattice selected from the first phase as a, define the side length of each lattice selected from the second phase as b, compare each side of each lattice selected from the first phase with each side of each lattice selected from the second phase, and if a / (a+b) is less than 5%, retain the relevant lattice.

[0077] In some embodiments, for example, the single lattices selected from both the first and second phases are rectangular lattices. The short and long sides of the single lattice corresponding to the first phase are a1 and a2, respectively, while the short and long sides of the single lattice corresponding to the second phase are b1 and b2, respectively. If a1 / (a1+b1) < 5% and a2 / (a2+b2) < 5%, the selected lattice is retained. Other lattices can be screened using the same method.

[0078] It should be noted that in this step, the time and space efficiency of the algorithm can also be optimized as needed.

[0079] S5: Calculate the lattice mismatch based on the screened interface combination information between the physical phases, and ultimately retain the corresponding lattice that meets the requirements.

[0080] In this step, the lattice mismatch calculation formula is as follows:

[0081]

[0082] Wherein, μ is the value of the lattice mismatch, A is the area of ​​the lattice of the first phase selected by S4, B is the area of ​​the lattice of the second phase selected by S4, and Ω is the area of ​​the overlapping region between the lattice of the first phase selected by S4 and the lattice of the second phase selected by S4.

[0083] The corresponding lattice that meets the requirements is a related lattice with a lattice mismatch less than 0.5, that is, μ calculated according to the above lattice mismatch calculation formula is less than 0.5, and the corresponding lattice is the lattice finally selected and retained.

[0084] By the above method, the interface-related information between the two physical phases with a lattice mismatch less than 0.5 can be traversed and calculated.

[0085] In addition, the present application also provides a lattice mismatch traversal calculation device 110. It is worth noting that the basic principle and technical effects of the lattice mismatch traversal calculation device 110 are the same as those described above and will not be elaborated on here.

[0086] See Figure 3 , the lattice mismatch traversal calculation device 110 includes:

[0087] The phase input module 111 is used to input the preset poscar files of the first phase and the second phase, and input the preset consideration elements of each phase;

[0088] A cell expansion module 112 is configured to expand the first primitive cell and the second primitive cell respectively;

[0089] A traversal search module 113 is used to traverse and search for an atomic combination suitable for lattice mismatch calculation;

[0090] The interatomic edge angle length information screening module 114 is used to screen the interatomic edge angle length information of the traversed atomic combinations to obtain the interface combination information between the physical phases that meets the requirements;

[0091] The lattice mismatch calculation module 115 is used to calculate the lattice mismatch according to the screened interface combination information between the physical phases.

[0092] It is worth noting that the above-mentioned input modules can also be integrated into one, that is, one input module can be used to implement different input operations as needed.

[0093] Continuing from the above, this application will calculate the lattice mismatch through similar modeling, expanding the unit cell, calculating the distance and angle between atoms, screening redundant information, calculating interface information, etc., and use database technology to screen out the smallest lattice mismatch between the two phases, and then output the most matching crystal plane indices of the two phases when they are combined at the interface. It provides a feasible way to obtain other interface information and traversal calculation methods of the lattice mismatch in crystal materials, which can play a guiding role in experimentally controlling crystal plane orientation and simulating heterojunction modeling.

[0094] The features and performance of the present invention are further described in detail below with reference to the embodiments.

[0095] Example 1

[0096] This embodiment provides a traversal calculation method for lattice mismatch, such as Figure 2 As shown, the following steps are included:

[0097] S1: Import the preset poscar files of the first phase (Al) and the second phase (Al3Zr) into the software Pycharm, input the preset consideration elements (Al and Zr) of each phase, and obtain the first unit cell corresponding to the first object and the second unit cell corresponding to the second object.

[0098] S2: Expand the first primitive cell and the second primitive cell respectively according to an expansion factor of 4 to obtain a first supercell and a second supercell.

[0099] S3: Traverse and find the atomic combination suitable for lattice mismatch calculation.

[0100] Specifically, the atomic coordinates, lattice constants of the relevant phases, axis angles and other parameters of the supercell obtained after S3 expansion are obtained. Then, the supercell obtained after S3 expansion is searched outward from the central cell of the supercell obtained by expansion. As well as the relevant atomic information of the lattice formed by the atoms with an angle of 40-120°, forming the corresponding atomic combination.

[0101] S4: Screen the interatomic edge length information of the traversed atomic combinations to obtain the interface combination information between the physical phases that meets the requirements.

[0102] Specifically, the side length of each lattice selected from the first phase is defined as a, and the side length of each lattice selected from the second phase is defined as b. Each side of each lattice selected from the first phase is compared with each side of each lattice selected from the second phase. If a / (a+b) is less than 5%, the relevant lattice is retained.

[0103] S5: Calculate the lattice mismatch based on the screened interface combination information between the physical phases, and ultimately retain the corresponding lattice that meets the requirements.

[0104] Specifically, press Calculate the lattice mismatch, where μ is the value of the lattice mismatch, A is the area of ​​the lattice of the first phase selected by S4, B is the area of ​​the lattice of the second phase selected by S4, and Ω is the area of ​​the overlapping region between the lattice of the first phase selected by S4 and the lattice of the second phase selected by S4.

[0105] If μ<0.5, the corresponding lattice is the lattice finally selected and retained.

[0106] The various parameter results of the above process are as follows Figures 4 to 6 shown.

[0107] Example 2

[0108] This embodiment provides a structural block diagram of a lattice mismatch traversal calculation device 110 (eg Figure 3 ), the device comprising:

[0109] The phase input module 111 is used to input the preset poscar files of the first phase and the second phase, and input the preset consideration elements of each phase;

[0110] A cell expansion module 112 is configured to expand the first primitive cell and the second primitive cell respectively;

[0111] A traversal search module 113 is used to traverse and search for an atomic combination suitable for lattice mismatch calculation;

[0112] The interatomic edge angle length information screening module 114 is used to screen the interatomic edge angle length information of the traversed atomic combinations to obtain the interface combination information between the physical phases that meets the requirements;

[0113] The lattice mismatch calculation module 115 is used to calculate the lattice mismatch according to the screened interface combination information between the physical phases.

[0114] In summary, this application will calculate the lattice mismatch through similar modeling, expanding the unit cell, calculating the distance and angle between atoms, screening redundant information, calculating interface information, etc., and use database technology to screen out the smallest lattice mismatch between the two phases, and then output the most matching crystal plane indices of the two phases when they are combined at the interface. It provides a feasible way to obtain other interface information and traversal calculation methods of the lattice mismatch in crystal materials, which can play a guiding role in experimentally controlling crystal plane orientation and simulating heterojunction modeling.

[0115] The above are merely preferred embodiments of the present invention and are not intended to limit the present invention. Those skilled in the art will readily appreciate that various modifications and variations of the present invention are possible. Any modifications, equivalent substitutions, or improvements made within the spirit and principles of the present invention shall be included within the scope of protection of the present invention.

Claims

1. A traversal calculation method for lattice mismatch, characterized in that: The following steps are involved: S1: Import the preset poscar files of the first and second phases respectively, input the preset consideration elements of each phase, and obtain the first primitive cell corresponding to the first object and the second primitive cell corresponding to the second object; S2: Expand the first primitive cell and the second primitive cell respectively to obtain the first supercell and the second supercell; S3: Traverse to find the atomic combination suitable for lattice mismatch calculation; S4: screening the interatomic edge length information of the traversed atomic combinations to obtain the interface combination information between the physical phases that meets the requirements; S5: Calculate the lattice mismatch based on the screened interface combination information between the physical phases, and ultimately retain the corresponding lattice that meets the requirements.

2. The traversal calculation method according to claim 1, characterized in that: The cell expansion in S2 is to extend and expand each primitive cell in S1 into a 4×4×4 supercell.

3. The traversal calculation method according to claim 1, characterized in that: In S3, methods for finding atomic combinations suitable for lattice mismatch calculations include: Obtaining parameter information of the supercell obtained after cell expansion, wherein the parameter information includes atomic coordinates, lattice constants, and axis angles; From the central cell of the supercell obtained by cell expansion, relevant atomic information that meets the preset requirements is searched outward to form the corresponding atomic combination.

4. The traversal calculation method according to claim 3, characterized in that: The relevant atomic information that meets the preset requirements includes: the distance between atoms is The atoms form a lattice with angles of 40-120°.

5. The traversal calculation method according to claim 4, characterized in that: In S4, the screening of interatomic edge length information is performed as follows: Define the side length of each lattice selected from the first phase as a, define the side length of each lattice selected from the second phase as b, compare each side of each lattice selected from the first phase with each side of each lattice selected from the second phase, and if a / (a+b) is less than 5%, retain the relevant lattice.

6. The traversal calculation method according to claim 5, characterized in that: In S5, the lattice mismatch calculation formula is as follows: Wherein, μ is the value of the lattice mismatch, A is the area of ​​the lattice of the first phase selected by S4, B is the area of ​​the lattice of the second phase selected by S4, and Ω is the area of ​​the overlapping region between the lattice of the first phase selected by S4 and the lattice of the second phase selected by S4.

7. The traversal calculation method according to claim 6, characterized in that: The corresponding lattice that meets the requirements is a related lattice with a lattice mismatch less than 0.

5.

8. A traversal calculation device for lattice mismatch, characterized in that: The device comprises: A phase input module is used to input the preset poscar files of the first phase and the second phase, as well as the preset consideration elements of each phase; A cell expansion module, used to expand the first primitive cell and the second primitive cell respectively; The traversal search module is used to traverse and search for atomic combinations suitable for lattice mismatch calculation; The interatomic edge length information screening module is used to screen the interatomic edge length information of the traversed atomic combinations to obtain the interface combination information between the physical phases that meets the requirements; The lattice mismatch calculation module is used to calculate the lattice mismatch based on the screened interface combination information between the physical phases.

9. An electronic device, characterized in that: The method comprises a processor and a memory, wherein the memory stores computer-readable instructions. When the computer-readable instructions are executed by the processor, the steps in the traversal calculation method for lattice mismatch as claimed in any one of claims 1 to 7 are executed.

10. A readable storage medium having a computer program stored thereon, characterized in that: When the computer program is executed by a processor, the steps of the traversal calculation method for lattice mismatch according to any one of claims 1 to 7 are executed.

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