Modeling method, system and equipment for stacking fault in high-entropy alloy

Abstract

The invention discloses a modeling method, system and equipment for stacking faults in high-entropy alloy, and the method comprises the steps: constructing a repeating unit containing a close-packed surface based on Materials Studio software according to a structure file of the HEA, forming a first structure file, and exporting the first structure file in a cif format; performing format conversion on the first structure file based on an Atomsk program to obtain a second format file, and exporting a second structure file in an xsf format; and based on the second structure file, determining and moving a preset atomic layer through a related command combination of an Atomsk program, and obtaining a plurality of stacking fault structures located at different atomic layers. According to the method, multiple stacking fault structures located on different atomic layers can be constructed at a time, convenience, rapidness, accuracy and high efficiency are achieved, and a model foundation and a technical means are provided for theoretical simulation research of large-size defects in HEA.

Description

Technical Field

[0001] The present invention relates to the technical field of numerical simulation modeling of high entropy alloys, and in particular to a modeling method, system and equipment for stacking faults in high entropy alloys. Background Art

[0002] The preparation of materials with low density, high strength and good ductility is an important goal of materials scientists. In recent years, high entropy alloys (HEAs) have received extensive attention from materials scientists. A lot of research has been done on their corrosion resistance, radiation resistance, tensile-compression behavior, fracture toughness, creep resistance and other properties. Some HEAs belong to the category of metastable materials, which are stable at low temperatures but unstable under mechanical load. Based on the stacking fault energy, various deformation mechanisms caused by loading can be obtained. For example, interstitial and substitutional solute strengthening, twinning induced plasticity (TWIP), phase transformation induced plasticity (TRIP), dislocation-induced hardening and stacking fault accumulation. Therefore, the stacking fault properties in HEAs are crucial for studying the mechanical properties of HEA systems.

[0003] However, there are few studies on stacking faults in HEAs, and most of them are experimental studies. However, it is difficult to study its microscopic mechanism from the atomic, molecular and even electronic scales in experimental studies. Therefore, theoretical simulation is very necessary for studying stacking faults in HEAs. For pure metals and traditional alloys, the types and numbers of stacking faults are certain, but this is not the case with high entropy alloys. Due to the random arrangement of atoms, the atomic arrangements of different atomic layers in high entropy alloys are different. Even for the same atomic layer, there is no regularity in its distribution. This leads to the same stacking fault in high entropy alloys having multiple different structures. Therefore, for the study of the performance of high entropy alloys, model establishment is one of the obstacles to the application of theoretical simulation methods, especially for relatively complex stacking fault structures.

[0004] In view of this, this application is hereby filed. Summary of the invention

[0005] The technical problem to be solved by the present invention is that the existing modeling of stacking faults in high entropy alloys is mostly experimental research, and theoretical simulation cannot construct complex stacking fault structures, and can only construct one stacking fault structure at a time, and cannot construct multiple stacking fault structures containing specific atomic layers at a time. The problem. The purpose of the present invention is to provide a modeling method, system and equipment for stacking faults in high entropy alloys. By combining the different functions of Materials Studio software and Atomsk software, it is possible to achieve the construction of multiple stacking fault structures containing specific atomic layers at a time, and quickly, efficiently and accurately obtain a high entropy alloy HEA system containing a stacking fault structure, which provides a modeling technical means for subsequent research on stacking faults in high entropy alloys HEA, and has important scientific significance for the study of stacking fault structures in HEA systems.

[0006] The present invention is achieved through the following technical solutions:

[0007] In a first aspect, the present invention provides a method for modeling stacking faults in a high entropy alloy, the method comprising:

[0008] According to the structure file of high entropy alloy HEA, a repeating unit containing close-packed planes is constructed based on Materials Studio (MS) software to form a first structure file and export the first structure file in cif format;

[0009] Based on the Atomsk program, the first structure file is converted into a format to obtain a second format file and export the second structure file in xsf format;

[0010] Based on the second structure file, the preset atomic layer is determined and moved through the combination of relevant commands of the Atomsk program to obtain multiple stacking fault structures located at different atomic layers.

[0011] Among them, stacking fault refers to a type of surface defect caused by the introduction of atomic planes with abnormal stacking order into the normal stacking order. It is a type of macroscopic defect in the crystal.

[0012] Furthermore, the method further comprises:

[0013] Export multiple stacking fault structures containing different atomic layers as third-party structure files that can be recognized by computing software such as VASP, Quantum Espresso, and LAMMPS.

[0014] Furthermore, the close-packed plane refers to the plane where atoms and / or ions are most densely arranged in the crystal structure.

[0015] Furthermore, according to the structure file of the high entropy alloy HEA, a repeating unit containing a close-packed surface is constructed based on the Materials Studio software, including:

[0016] Opening a structure file of a high entropy alloy HEA based on Materials Studio software, and converting the structure file of the high entropy alloy HEA into a crystal structure with close-packed planes as repeating units;

[0017] The conversion steps are: constructing the surface, cutting the surface and reconstructing the crystal.

[0018] Furthermore, the first structure file is converted into a format based on the Atomsk program, including:

[0019] Based on the Atomsk program, a conversion command is input in the executable window of the Atomsk program to perform file format conversion; the conversion command is .\atomska.cifa.xsf, where a is a custom file name.

[0020] Further, based on the second structure file, the preset atomic layer is determined and moved by combining relevant commands of the Atomsk program to obtain multiple stacking fault structures located at different atomic layers, including:

[0021] Based on the second structure file, the position of the stacking fault in the high entropy alloy HEA system is calculated, and the crystal part that needs to be translated in the high entropy alloy HEA system is determined by combining relevant commands of the Atomsk program;

[0022] The structure above or below the crystal portion that needs to be translated is translated along the direction of the close-packed plane to obtain a plurality of stacking fault structures located at different atomic layers.

[0023] Further, the determination and translation process includes:

[0024] For the same combination of above and box, determine the crystal part that needs to be translated in the high entropy alloy HEA system; shift the structure above or below the crystal part that needs to be translated by different displacements along the direction of the close-packed plane to obtain different stacking fault structures; specifically: when the Y direction contains n atomic columns, select different n values ​​to obtain n stacking fault structures located in the same atomic layer but at different positions and with different atomic types;

[0025] For different combinations of above and box, determine the crystal part that needs to be translated in the high entropy alloy HEA system; shift the structure above or below the crystal part that needs to be translated by the same displacement along the direction of the close-packed plane to obtain different stacking fault structures; specifically: when the Z direction contains m layers of atoms, select a crystal part of multiple 1 / m to move a certain n atomic column, and m stacking fault structures located in different atomic layers can be obtained, and different n atomic columns can be moved to obtain m×n stacking fault structures located in different atomic layers and different atomic types;

[0026] Among them, above is the upper operation, box is the box object, and shift is the move operation.

[0027] In a second aspect, the present invention further provides a modeling system for stacking faults in high entropy alloys, the system comprising:

[0028] The first conversion unit is used to construct a repeating unit containing a close-packed surface based on the structure file of the high entropy alloy HEA and Materials Studio software to form a first structure file and export the first structure file in a cif format;

[0029] A second conversion unit is used to convert the first structure file into a second format based on an Atomsk program to obtain a second format file and export the second structure file in an xsf format;

[0030] The determination and movement unit is used to determine and move the preset atomic layer based on the second structure file through the relevant command combination of the Atomsk program to obtain multiple stacking fault structures located at different atomic layers.

[0031] Furthermore, the system also includes:

[0032] The final export unit is used to export multiple stacking fault structures containing different atomic layers into a third structure file that can be recognized by the calculation software.

[0033] Furthermore, the close-packed plane refers to the plane where atoms and / or ions are most densely arranged in the crystal structure.

[0034] Furthermore, the execution process of the first conversion unit is:

[0035] Opening a structure file of a high entropy alloy HEA based on Materials Studio software, and converting the structure file of the high entropy alloy HEA into a crystal structure with close-packed planes as repeating units;

[0036] The conversion steps are: constructing the surface, cutting the surface and reconstructing the crystal.

[0037] Furthermore, the first structure file is converted into a format based on the Atomsk program, including:

[0038] Based on the Atomsk program, a conversion command is input in the executable window of the Atomsk program to perform file format conversion; the conversion command is .\atomska.cifa.xsf, where a is a custom file name.

[0039] Further, the determining and moving unit includes:

[0040] Determine a subunit, which is used to calculate the position of the stacking fault in the high entropy alloy HEA system based on the second structure file, and determine the crystal part that needs to be translated in the high entropy alloy HEA system through a combination of relevant commands of the Atomsk program;

[0041] The moving subunit is used to translate the structure above or below the crystal part that needs to be translated along the direction of the close-packed plane to obtain multiple stacking fault structures located at different atomic layers.

[0042] Furthermore, the execution process of determining and moving the unit is:

[0043] For the same combination of above and box, determine the crystal part that needs to be translated in the high entropy alloy HEA system; shift the structure above or below the crystal part that needs to be translated by different displacements along the direction of the close-packed plane to obtain different stacking fault structures; specifically: when the Y direction contains n atomic columns, select different n values ​​to obtain n stacking fault structures located in the same atomic layer but at different positions and with different atomic types;

[0044] For different combinations of above and box, determine the crystal part that needs to be translated in the high entropy alloy HEA system; shift the structure above or below the crystal part that needs to be translated by the same displacement along the direction of the close-packed plane to obtain different stacking fault structures; specifically: when the Z direction contains m layers of atoms, select a crystal part of multiple 1 / m to move a certain n atomic column, and m stacking fault structures located in different atomic layers can be obtained, and different n atomic columns can be moved to obtain m×n stacking fault structures located in different atomic layers and different atomic types;

[0045] Among them, above is the upper operation, box is the box object, and shift is the move operation.

[0046] In a third aspect, the present invention further provides an electronic device, comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor implements the above-mentioned method for modeling stacking faults in a high entropy alloy when executing the computer program.

[0047] Compared with the prior art, the present invention has the following advantages and beneficial effects:

[0048] 1. The present invention provides a modeling method, system and device for stacking faults in high entropy alloys, which combine the different special functions of MS and Atomsk software to quickly, efficiently and accurately obtain a HEA system containing a stacking fault structure; multiple stacking fault structures located at different atomic layers can be constructed at one time;

[0049] 2. The present invention provides a modeling method, system and device for stacking faults in high entropy alloys. The present invention belongs to a model building method. Stacking faults containing different atomic layers can be obtained by simply converting the structural repetition mode of the original HEA. It can provide a model basis for studying the properties of stacking faults in HEA using first principle methods based on density functional theory and classical molecular dynamics methods, and has important scientific significance for the study of stacking faults in HEA.

[0050] 3. The present invention provides a method, system and device for modeling stacking faults in high entropy alloys. The method of the present invention overcomes the shortcomings of the method of obtaining stacking fault structures by inserting / extracting atomic layers, such as being cumbersome. BRIEF DESCRIPTION OF THE DRAWINGS

[0051] The drawings described herein are used to provide a further understanding of the embodiments of the present invention, constitute a part of this application, and do not constitute a limitation of the embodiments of the present invention. In the drawings:

[0052] Figure 1 A flow chart of a modeling method for stacking faults in a high entropy alloy according to the present invention;

[0053] Figure 2 The perfect crystal structure diagram containing close-packed planes and the structure diagram containing stacking faults of the present invention;

[0054] Figure 3 This is a structural block diagram of a modeling system for stacking faults in high entropy alloys according to the present invention. DETAILED DESCRIPTION

[0055] In order to make the objectives, technical solutions and advantages of the present invention more clearly understood, the present invention is further described in detail below in conjunction with embodiments and drawings. The exemplary embodiments of the present invention and their description are only used to explain the present invention and are not intended to limit the present invention.

[0056] During the deformation of materials, the size of stacking fault energy often determines the degree of deformation of the material. Therefore, in order to obtain the mechanical properties of HEA, it is crucial to study the stacking faults in the HEA system. At present, most of the research on the mechanical properties of HEA is focused on experimental research. There is still a lack of relevant research on the theoretical simulation of stacking faults in HEA systems. In addition, theoretical simulations cannot construct complex stacking fault structures. Only one stacking fault structure can be constructed at a time, and multiple stacking fault structures containing specific atomic layers cannot be constructed at one time. This is mainly because the unique solid solution structure of randomly arranged atoms in the HEA system makes it very difficult to model the stacking fault structure.

[0057] In particular, for the modeling of stacking faults in high entropy alloys, the structure of high entropy alloys is completely different from that of single substances, compounds or polymers. For example, for single substances, only the lattice constant of Al is needed, and no software such as MS or Atomsk can be used to build a single Al model. However, for high entropy alloys, which are multi-principal alloys composed of no less than 4 elements; "high entropy" refers to chemical disorder or topological disorder at the atomic scale, that is, the atomic arrangement of the alloy is highly chaotic and in a disordered state. This leads to different local chemical environments for each atom, and different atomic arrangements correspond to different high entropy alloy systems. If defects in high entropy alloys are involved, the types and number of defective systems will be greatly increased, and such a complex structural model cannot be constructed using existing conventional methods. Based on the complex structural model of the high entropy alloy itself, it is a very complex process to establish a model of large-scale defects in high entropy alloys-stacking faults, which cannot be obtained by a single software.

[0058] Therefore, the present invention designs a modeling method, system and equipment for stacking faults in high entropy alloys, combines the different special functions of MS software and Atomsk software, and quickly, efficiently and accurately obtains a HEA system containing a stacking fault structure, which provides a modeling technology means for stacking faults in subsequent research systems, and has important scientific significance for the study of stacking fault structures in HEAs.

[0059] Example 1

[0060] like Figure 1 As shown, the present invention provides a modeling method for stacking faults in high entropy alloys. By translating different atomic layers, a system of stacking faults containing specific atomic layers is obtained, which provides a modeling technical means for stacking faults in subsequent research systems and has important scientific significance for the study of stacking fault structures in HEAs.

[0061] In this embodiment, stacking faults in NbTiZr HEA are constructed, and the method includes:

[0062] Step 1, according to the structure file of high entropy alloy HEA, based on Materials Studio (MS) software, construct a repeating unit containing close-packed planes to form a first structure file and export the first structure file in cif format;

[0063] Step 1 specifically includes:

[0064] Open the structure file of the high entropy alloy HEA based on the Materials Studio software, convert the structure file of the high entropy alloy HEA into a crystal structure with a close-packed plane as a repeating unit, and export the first structure file in cif format. Among them, the close-packed plane refers to the plane where atoms and / or ions are most densely arranged in the crystal structure. The close-packed planes of different crystal structures are different. For example, for the face-centered cubic (FCC) structure, the close-packed plane is the {111} plane; the close-packed plane of the body-centered cubic (BCC) structure is the {110} plane; and the close-packed plane of the hexagonal close-packed (HCP) structure is the {0001} plane.

[0065] In the above technical solution, the repeating unit containing close-packed planes is constructed by Materials Studio (MS) software, which avoids the tedious calculation and complicated process of transforming the system from one crystallographic direction to another.

[0066] For example, the special quasi-random structure (SQS) supercell model of NbTiZrHEA was opened with MS software;

[0067] Click Build → Surface, and click Cleave in the pop-up window; NbTiZr HEA is a body-centered cubic (BCC) structure, so the constructed surface is the {110} crystal plane;

[0068] Then click Build → Crystals to save the obtained structure as 1.cif file. Note that in order to simplify the subsequent structure conversion process, the file format saved in this step is selected as cif format rather than other formats.

[0069] Step 2, converting the first structure file into a format based on the Atomsk program to obtain a second format file and exporting the second structure file in xsf format;

[0070] In step 2, the first structure file is converted into a format based on the Atomsk program, including:

[0071] Based on the Atomsk program, a conversion command is input in the executable window of the Atomsk program to convert the file format; the conversion command is .\atomsk1.cif1.xsf, where 1 is a custom file name.

[0072] Step 3, based on the second structure file, through the combination of relevant commands of the Atomsk program, determine and move the preset atomic layer to obtain multiple stacking fault structures located at different atomic layers, which is simple, convenient and accurate, and overcomes the shortcomings of the method of obtaining stacking fault structure by inserting / extracting atomic layers, such as cumbersomeness; and export the multiple stacking fault structures containing different atomic layers into a third structure file that can be recognized by computing software such as VASP, Quantum Espresso, LAMMPS, etc., which can provide a computational model containing stacking fault structures for simulation software of various computing scales.

[0073] In step 3, based on the second structure file, the preset atomic layer is determined and moved by combining relevant commands of the Atomsk program to obtain multiple stacking fault structures located at different atomic layers, including:

[0074] Based on the second structure file, the position of the stacking fault in the high entropy alloy HEA system is calculated, and the crystal part that needs to be translated in the high entropy alloy HEA system is determined by the relevant command combination of the Atomsk program (above and box objects);

[0075] The structure above or below the crystal part to be translated is translated along the direction of the close-packed plane by means of a shift operation, so as to obtain a plurality of stacking fault structures located at different atomic layers.

[0076] In this embodiment, in step 3, different stacking fault structures can be obtained based on different combinations of above, box and shift, which effectively solves the problem that even the same stacking fault has multiple different structures that need to be constructed due to the special atomic structure of high entropy alloys.

[0077] Specifically, the determination and translation process includes:

[0078] For the same combination of above and box, determine the crystal part that needs to be translated in the high entropy alloy HEA system; shift the structure above or below the crystal part that needs to be translated by different displacements along the direction of the close-packed plane to obtain different stacking fault structures; specifically: when the Y direction contains n atomic columns, select different n values ​​to obtain n stacking fault structures located in the same atomic layer but at different positions and with different atomic types;

[0079] For different combinations of above and box, determine the crystal part that needs to be translated in the high entropy alloy HEA system; shift the structure above or below the crystal part that needs to be translated by the same displacement along the direction of the close-packed plane to obtain different stacking fault structures; specifically: when the Z direction contains m layers of atoms, select a crystal part of multiple 1 / m to move a certain n atomic column, so as to obtain m stacking fault structures located in different atomic layers, and move different n atomic columns to obtain m×n stacking fault structures located in different atomic layers and different atomic types;

[0080] Among them, above is the upper operation, box is the box object, and shift is the move operation.

[0081] For other systems containing stacking fault structures, similar methods are used to obtain them. The key lies in determining the crystal part that needs to be moved.

[0082] In specific implementation, in step 3, use the above and box keywords to determine the part of the crystal that needs to be translated, and use the shift keyword to complete the crystal translation. The details are as follows:

[0083] .\atomsk1.xsf-shift above 0.5*box Y 3.54155 0.0 0.01SF.xsf;

[0084] The above command can introduce stacking faults into the crystal.

[0085] In step 3, the structure file conversion can be achieved using the command line of the Atomsk program, .\atomsk 1SF.xsf1SF.cif.

[0086] The present invention discloses a modeling method for stacking faults in high entropy alloys, which can realize the construction of multiple stacking fault structures located in different atomic layers at one time, and is convenient, fast, accurate and efficient, and provides a model basis and technical means for theoretical simulation research on large-size defects in HEA.

[0087] Example 2

[0088] like Figure 3 As shown, the difference between this embodiment and embodiment 1 is that this embodiment provides a modeling system for stacking faults in high entropy alloys, and the system corresponds to the modeling method for stacking faults in high entropy alloys in embodiment 1 in a one-to-one manner; the system includes:

[0089] The first conversion unit is used to construct a repeating unit containing a close-packed surface based on the structure file of the high entropy alloy HEA and Materials Studio software to form a first structure file and export the first structure file in a cif format;

[0090] A second conversion unit is used to convert the first structure file into a second format based on an Atomsk program to obtain a second format file and export the second structure file in an xsf format;

[0091] The determination and movement unit is used to determine and move the preset atomic layer based on the second structure file through the relevant command combination of the Atomsk program to obtain multiple stacking fault structures located at different atomic layers.

[0092] As a further implementation, the system also includes:

[0093] The final export unit is used to export multiple stacking fault structures containing different atomic layers into a third structure file that can be recognized by the calculation software.

[0094] As a further implementation, the close-packed plane refers to the plane where atoms and / or ions are most densely arranged in the crystal structure.

[0095] As a further implementation, the execution process of the first conversion unit is:

[0096] Opening a structure file of a high entropy alloy HEA based on Materials Studio software, and converting the structure file of the high entropy alloy HEA into a crystal structure with close-packed planes as repeating units;

[0097] The conversion steps are: constructing the surface, cutting the surface and reconstructing the crystal.

[0098] As a further implementation, the first structure file is converted into a format based on the Atomsk program, including:

[0099] Based on the Atomsk program, a conversion command is input in the executable window of the Atomsk program to perform file format conversion; the conversion command is .\atomska.cifa.xsf, where a is a custom file name.

[0100] As a further implementation, the determining and moving unit includes:

[0101] Determine a subunit, which is used to calculate the position of the stacking fault in the high entropy alloy HEA system based on the second structure file, and determine the crystal part that needs to be translated in the high entropy alloy HEA system through a combination of relevant commands of the Atomsk program;

[0102] The moving subunit is used to translate the structure above or below the crystal part that needs to be translated along the direction of the close-packed plane to obtain multiple stacking fault structures located at different atomic layers.

[0103] As a further implementation, the determining and moving unit includes:

[0104] Determine a subunit, which is used to calculate the position of the stacking fault in the high entropy alloy HEA system based on the second structure file, and determine the crystal part that needs to be translated in the high entropy alloy HEA system through a combination of relevant commands of the Atomsk program;

[0105] The moving subunit is used to translate the structure above or below the crystal part that needs to be translated along the direction of the close-packed plane to obtain multiple stacking fault structures located at different atomic layers.

[0106] As a further step to implement, determine and translate the process, including:

[0107] For the same combination of above and box, determine the crystal part that needs to be translated in the high entropy alloy HEA system; shift the structure above or below the crystal part that needs to be translated by different displacements along the direction of the close-packed plane to obtain different stacking fault structures; specifically: when the Y direction contains n atomic columns, select different n values ​​to obtain n stacking fault structures located in the same atomic layer but at different positions and with different atomic types;

[0108] For different combinations of above and box, determine the crystal part that needs to be translated in the high entropy alloy HEA system; shift the structure above or below the crystal part that needs to be translated by the same displacement along the direction of the close-packed plane to obtain different stacking fault structures; specifically: when the Z direction contains m layers of atoms, select a crystal part of multiple 1 / m to move a certain n atomic column, and m stacking fault structures located in different atomic layers can be obtained, and different n atomic columns can be moved to obtain m×n stacking fault structures located in different atomic layers and different atomic types;

[0109] Among them, above is the upper operation, box is the box object, and shift is the move operation.

[0110] At the same time, the present invention also provides an electronic device, including a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor implements the above-mentioned method for modeling stacking faults in a high entropy alloy when executing the computer program.

[0111] Those skilled in the art will appreciate that the embodiments of the present application may be provided as methods, systems, or computer program products. Therefore, the present application may adopt the form of a complete hardware embodiment, a complete software embodiment, or an embodiment in combination with software and hardware. Moreover, the present application may adopt the form of a computer program product implemented in one or more computer-usable storage media (including but not limited to disk storage, CD-ROM, optical storage, etc.) that include computer-usable program code.

[0112] The present application is described with reference to the flowcharts and / or block diagrams of the methods, devices (systems), and computer program products according to the embodiments of the present application. It should be understood that each process and / or box in the flowchart and / or block diagram, as well as the combination of the processes and / or boxes in the flowchart and / or block diagram, can be implemented by computer program instructions. These computer program instructions can be provided to a processor of a general-purpose computer, a special-purpose computer, an embedded processor, or other programmable data processing device to generate a machine, so that the instructions executed by the processor of the computer or other programmable data processing device generate instructions for implementing the processes in the flowchart and / or block diagram. Figure 1 A process or multiple processes and / or boxes Figure 1 A device that provides the functions specified in a block or multiple blocks.

[0113] These computer program instructions may also be stored in a computer-readable memory capable of directing a computer or other programmable data processing device to operate in a specific manner, so that the instructions stored in the computer-readable memory produce an article of manufacture comprising an instruction device, which implements the process Figure 1 A process or multiple processes and / or boxes Figure 1 A function specified in one or more boxes.

[0114] These computer program instructions can also be loaded onto a computer or other programmable data processing device so that a series of operating steps are executed on the computer or other programmable device to produce a computer-implemented process, thereby providing instructions for implementing the process. Figure 1 A process or multiple processes and / or boxes Figure 1 The steps for the functions specified in one or more boxes.

[0115] The specific implementation methods described above further illustrate the objectives, technical solutions and beneficial effects of the present invention in detail. It should be understood that the above description is only a specific implementation method of the present invention and is not intended to limit the scope of protection of the present invention. Any modifications, equivalent substitutions, improvements, etc. made within the spirit and principles of the present invention should be included in the scope of protection of the present invention.

Claims

1. A modeling method for stacking faults in high entropy alloys, characterized in that: The method includes: According to the structure file of high entropy alloy HEA, a repeating unit containing close-packed planes is constructed based on Materials Studio software to form a first structure file and export the first structure file in cif format; Based on the Atomsk program, the first structure file is converted into a format to obtain a second format file and export the second structure file in xsf format; Based on the second structure file, the preset atomic layer is determined and moved through the combination of relevant commands of the Atomsk program to obtain multiple stacking fault structures located at different atomic layers.

2. The modeling method of stacking faults in high entropy alloys according to claim 1, characterized in that: The method further includes: Multiple stacking fault structures containing different atomic layers are exported as a third structure file that can be recognized by the computing software.

3. The modeling method of stacking faults in high entropy alloys according to claim 1, characterized in that: The close-packed plane refers to the plane where atoms and / or ions are most densely arranged in the crystal structure.

4. The modeling method of stacking faults in high entropy alloys according to claim 1, characterized in that: According to the structure file of high entropy alloy HEA, a repeating unit with close-packed surfaces is constructed based on Materials Studio software, including: Opening a structure file of a high entropy alloy HEA based on Materials Studio software, and converting the structure file of the high entropy alloy HEA into a crystal structure with close-packed planes as repeating units; The conversion steps are: constructing the surface, cutting the surface and reconstructing the crystal.

5. The modeling method for stacking faults in high entropy alloys according to claim 1, characterized in that: The first structure file is converted into a format based on the Atomsk program, including: Based on the Atomsk program, a conversion command is input in the executable window of the Atomsk program to perform file format conversion; the conversion command is .\atomska.cifa.xsf, where a is a custom file name.

6. The modeling method of stacking faults in high entropy alloys according to claim 1, characterized in that: Based on the second structure file, the preset atomic layer is determined and moved by combining relevant commands of the Atomsk program to obtain multiple stacking fault structures located at different atomic layers, including: Based on the second structure file, the position of the stacking fault in the high entropy alloy HEA system is calculated, and the crystal part that needs to be translated in the high entropy alloy HEA system is determined by combining relevant commands of the Atomsk program; The structure above or below the crystal portion that needs to be translated is translated along the direction of the close-packed plane to obtain a plurality of stacking fault structures located at different atomic layers.

7. A modeling method for stacking faults in high entropy alloys according to claim 6, characterized in that: Determination and translation process, including: For the same combination of above and box, determine the crystal part that needs to be translated in the high entropy alloy HEA system; shift the structure above or below the crystal part that needs to be translated by different displacements along the direction of the close-packed plane to obtain different stacking fault structures; specifically: when the Y direction contains n atomic columns, select different n values ​​to obtain n stacking fault structures located in the same atomic layer but at different positions and with different atomic types; For different combinations of above and box, determine the crystal part that needs to be translated in the high entropy alloy HEA system; shift the structure above or below the crystal part that needs to be translated by the same displacement along the direction of the close-packed plane to obtain different stacking fault structures; specifically: when the Z direction contains m layers of atoms, select a crystal part of multiple 1 / m to move a certain n atomic column, and m stacking fault structures located in different atomic layers can be obtained, and different n atomic columns can be moved to obtain m×n stacking fault structures located in different atomic layers and different atomic types; Among them, above is the upper operation, box is the box object, and shift is the move operation.

8. A modeling system for stacking faults in high entropy alloys, characterized in that: The system includes: The first conversion unit is used to construct a repeating unit containing a close-packed surface based on the structure file of the high entropy alloy HEA and Materials Studio software to form a first structure file and export the first structure file in a cif format; A second conversion unit is used to convert the first structure file into a second format based on an Atomsk program to obtain a second format file and export the second structure file in an xsf format; The determination and movement unit is used to determine and move the preset atomic layer based on the second structure file through the relevant command combination of the Atomsk program to obtain multiple stacking fault structures located at different atomic layers.

9. A modeling method for stacking faults in high entropy alloys according to claim 8, characterized in that: The determining and moving unit comprises: Determine a subunit, which is used to calculate the position of the stacking fault in the high entropy alloy HEA system based on the second structure file, and determine the crystal part that needs to be translated in the high entropy alloy HEA system through a combination of relevant commands of the Atomsk program; The moving subunit is used to translate the structure above or below the crystal part that needs to be translated along the direction of the close-packed plane to obtain multiple stacking fault structures located at different atomic layers.

10. An electronic device comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, characterized in that: When the processor executes the computer program, the method for modeling stacking faults in a high entropy alloy as described in any one of claims 1 to 7 is implemented.

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