Method for predicting performance of high-entropy alloy brazing filler metal for brazing high-nitrogen steel / tungsten alloy

Abstract

The invention provides a method for predicting the performance of high-entropy alloy brazing filler metal brazing high-nitrogen steel / tungsten alloy, and the method comprises the steps: respectively constructing crystal models corresponding to Fe, W and high-entropy alloy through crystal visual calculation simulation software; the three crystal models are subjected to crystal face cutting, and crystal faces corresponding to Fe, W and the high-entropy alloy are obtained; target crystal faces corresponding to the Fe, the W and the high-entropy alloy are selected from the multiple crystal faces corresponding to the Fe, the W and the high-entropy alloy; carrying out convergence test on the surface atomic layer thickness of the target crystal face corresponding to the Fe, W and the high-entropy alloy to obtain a convergence test result, determining a surface model of the optimal atomic layer number of each target crystal face, and establishing a tungsten alloy / high-entropy alloy brazing filler metal / high-nitrogen steel interface model based on the surface models corresponding to the Fe, W and the high-entropy alloy; and determining a performance prediction result based on the performance indexes of the tungsten alloy / high-entropy alloy brazing filler metal / high-nitrogen steel interface model.

Description

Technical Field

[0001] The present application relates to the field of welding calculation and welding materials, and in particular to a method for predicting the performance of high-entropy alloy brazing of high nitrogen steel / tungsten alloy. Background Art

[0002] As a functional steel material, high nitrogen steel boasts advantages such as high hardness, high wear resistance, high strength, and low magnetic permeability. This makes it a key material for consumer industries like electricity, rail transportation, and construction, as well as large-scale, high-end equipment manufacturing industries such as mineral processing and mining, shipbuilding, superconducting materials, and the nuclear industry. Tungsten and its alloys, with their high hardness, excellent thermal stability, high thermal conductivity, high sputtering resistance, and low tritium retention, have been widely used in aerospace, weaponry, and the nuclear industry in recent years. However, due to its poor overall performance at low temperatures, high cost, difficulty in processing, and disadvantages in lightweighting, tungsten is often used in conjunction with steel structures. Therefore, research on the connection of tungsten to steel has important application value.

[0003] Due to the significant differences in melting points and thermal expansion coefficients between tungsten and its alloys and steel, and the tendency for intermetallic compounds to form in brazed joints, which can reduce joint strength, only a small amount of research has been conducted on tungsten / steel brazing using traditional brazing filler metals. High-entropy alloys (HEAs), owing to the synergistic effects of high entropy and delayed diffusion, offer great potential as brazing filler metals for dissimilar metal welding. Using HEAs to braze high-nitrogen steel and tungsten can inhibit the formation of brittle intermetallic compounds at the interface, reduce nitrogen spillover, and thus improve the quality of the welded joint. Currently, most research, both domestically and internationally, evaluates joint microstructure and properties through a series of traditional experimental and characterization methods, but this efficiency still needs to be improved.

[0004] One of the challenges in this field is how to quickly and efficiently predict the performance of high-entropy alloy brazing of high-nitrogen steel / tungsten alloy. Therefore, it is urgent to develop methods to predict the performance of high-entropy alloy brazing of high-nitrogen steel / tungsten alloy, improve related research, and enhance production efficiency and product quality. Summary of the Invention

[0005] In view of this, the purpose of this application is to provide a method, device, electronic equipment and medium for predicting the performance of high-entropy alloy brazing of high nitrogen steel / tungsten alloy.

[0006] In a first aspect, an embodiment of the present application provides a method for predicting the performance of high-entropy alloy brazing of high nitrogen steel / tungsten alloy, the method comprising:

[0007] Using crystal visualization computational simulation software, crystal models corresponding to Fe, W, and a high-entropy alloy are constructed, respectively. The structures of the three constructed crystal models match the structures of Fe, W, and a high-entropy alloy, respectively. The energies of the three crystal models reach a steady state.

[0008] The three crystal models are cut into crystal planes to obtain crystal planes corresponding to Fe, W and high-entropy alloys respectively; wherein, there are multiple crystal planes corresponding to Fe, W and high-entropy alloys respectively;

[0009] Selecting target crystal planes corresponding to Fe, W, and the high-entropy alloy from a plurality of crystal planes corresponding to Fe, W, and the high-entropy alloy, respectively; wherein the mismatch between the target crystal planes corresponding to Fe, W, and the high-entropy alloy meets a preset condition;

[0010] The surface atomic layer thickness of the target crystal planes corresponding to Fe, W, and high-entropy alloys was tested for convergence. Based on the convergence test results of the target crystal planes corresponding to Fe, W, and high-entropy alloys, the surface model of the optimal atomic layer number for each target crystal plane was determined. The tungsten alloy / high-entropy alloy brazing filler metal / high-nitrogen steel interface model was established based on the surface model of the optimal atomic layer number for the target crystal planes corresponding to Fe, W, and high-entropy alloys.

[0011] Based on the bonding strength and electronic structure of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model, the performance indicators of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model in multiple dimensions are determined, so as to determine the performance prediction results of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model based on multiple performance indicators.

[0012] In combination with the first aspect, the embodiment of the present application provides a first possible implementation of the first aspect, wherein the high entropy alloy is CoFeNiCuV and / or CoCrFeNiMn.

[0013] In combination with the first aspect, the embodiment of the present application provides a second possible implementation of the first aspect, wherein the crystal models corresponding to Fe, W, and high-entropy alloy are constructed respectively by using crystal visualization computational simulation software, including:

[0014] The virtual crystal approximation method is used to construct the crystal model corresponding to the high entropy alloy;

[0015] The Fe crystal model and the W crystal model corresponding to the pre-stored Fe and W are obtained.

[0016] In combination with the first aspect, the embodiment of the present application provides a third possible implementation of the first aspect, wherein the multiple performance indicators include adhesion work, charge density, differential charge density, state density and Mulliken layout number.

[0017] In combination with the first aspect, the embodiment of the present application provides a fourth possible implementation of the first aspect, wherein the adhesion work is obtained based on the following steps:

[0018] Obtain the constructed tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model;

[0019] The adhesion work of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model is calculated based on formula (1):

[0020] W ad =(E X +E y +E z -E interface ) / A interface (1)

[0021] Where W ad is the adhesion work, E X is the energy of the Fe plate, E y is the energy of the plate layer W, E z is the energy of the high entropy alloy plate; E interface is the total energy of the interface structure of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model; A interface is the interface area of ​​the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model.

[0022] In combination with the first aspect, the embodiment of the present application provides a fifth possible implementation of the first aspect, and the crystal planes cut by the crystal models corresponding to Fe, W and high entropy alloy respectively include plane (111), plane (100), plane (001) and plane (010).

[0023] In combination with the first aspect, the embodiment of the present application provides a sixth possible implementation of the first aspect, wherein the surface model for determining the optimal number of atomic layers for each target crystal plane based on the convergence test results of the target crystal planes corresponding to Fe, W, and high-entropy alloys includes:

[0024] The surface energy data of the atomic layer of the target crystal surface is calculated based on formula (2), which is:

[0025]

[0026] Among them E bulk and E slab Corresponding to the total energy of the single cell and surface model, γ surf is the surface energy data of the atomic layer, N bulk and N slab They correspond to the number of atoms in the unit cell and the surface model, respectively, and A corresponds to the area of ​​the surface model;

[0027] The atomic layer spacing change rate data of the atomic layer of the target crystal plane is calculated based on formula (3), and formula (3) is:

[0028]

[0029] in and d ijThey represent the distance between the i-th layer and the j-th layer before and after the surface model relaxation, and Δd is the atomic layer spacing change rate data of the target crystal plane;

[0030] If either the surface energy data or the atomic layer spacing change rate data is stable at a fixed value, the atomic layer number where the fixed value first appears is determined as the optimal atomic layer number of the target crystal plane, and the surface model of the optimal atomic layer number of the target crystal plane is determined.

[0031] In a second aspect, an embodiment of the present application provides a device for predicting the performance of high-entropy alloy brazing of high nitrogen steel / tungsten alloy, the device comprising:

[0032] A construction module is used to construct crystal models corresponding to Fe, W, and a high-entropy alloy respectively using crystal visualization computational simulation software; wherein the structures of the three constructed crystal models match the structures of Fe, W, and a high-entropy alloy respectively; and the energies of the three crystal models reach a steady state;

[0033] Obtaining a module for performing crystal plane cutting on the three crystal models to obtain crystal planes corresponding to Fe, W, and the high-entropy alloy, respectively; wherein there are multiple crystal planes corresponding to Fe, W, and the high-entropy alloy, respectively;

[0034] A selection module is used to select target crystal planes corresponding to Fe, W and the high-entropy alloy from multiple crystal planes corresponding to Fe, W and the high-entropy alloy, respectively; the mismatch degree of the target crystal planes corresponding to Fe, W and the high-entropy alloy meets a preset condition;

[0035] A testing module is used to perform a convergence test on the surface atomic layer thickness of the target crystal planes corresponding to Fe, W, and high-entropy alloys, determine the surface model of the optimal number of atomic layers for each target crystal plane based on the convergence test results of the target crystal planes corresponding to Fe, W, and high-entropy alloys, and establish a tungsten alloy / high-entropy alloy brazing filler metal / high nitrogen steel interface model based on the surface model of the optimal number of atomic layers for the target crystal planes corresponding to Fe, W, and high-entropy alloys;

[0036] A determination module is used to determine the performance indicators of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model in multiple dimensions based on the bonding strength and electronic structure of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model, so as to determine the performance prediction results of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model based on multiple performance indicators.

[0037] In a third aspect, an embodiment of the present application provides an electronic device, comprising: a processor, a memory, and a bus, wherein the memory stores machine-readable instructions executable by the processor. When the electronic device is running, the processor and the memory communicate through the bus, and when the machine-readable instructions are executed by the processor, the steps of any possible implementation method of the first aspect above are performed.

[0038] In a third aspect, an embodiment of the present application provides a computer-readable storage medium, on which a computer program is stored. When the computer program is executed by a processor, the steps of any possible implementation method of the first aspect are executed.

[0039] The embodiment of the present application provides a method for predicting the performance of high nitrogen steel / tungsten alloy brazing with high entropy alloy solder. First, crystal models corresponding to Fe, W and high entropy alloy are constructed respectively by crystal visualization calculation simulation software; wherein the structures of the constructed three crystal models match the structures of Fe, W and high entropy alloy respectively; the energy of the three crystal models reaches a steady state; secondly, the three crystal models are respectively subjected to crystal plane cutting to obtain crystal planes corresponding to Fe, W and high entropy alloy respectively; wherein there are multiple crystal planes corresponding to Fe, W and high entropy alloy respectively; then, from the multiple crystal planes corresponding to Fe, W and high entropy alloy, target crystal planes corresponding to Fe, W and high entropy alloy are respectively selected; the mismatch degree of the target crystal planes corresponding to Fe, W and high entropy alloy meets the preset conditions; then, the target crystal planes corresponding to Fe, W and high entropy alloy are calculated. The surface atomic layer thickness of the surface is tested for convergence, and the surface model of the optimal atomic layer number of each target crystal plane is determined based on the convergence test results of the target crystal planes corresponding to Fe, W and high entropy alloys. The tungsten alloy / high entropy alloy solder / high nitrogen steel interface model is established based on the surface model of the optimal atomic layer number of the target crystal planes corresponding to Fe, W and high entropy alloys. Finally, based on the bonding strength and electronic structure of the tungsten alloy / high entropy alloy solder / high nitrogen steel interface model, the performance indicators of the tungsten alloy / high entropy alloy solder / high nitrogen steel interface model in multiple dimensions are determined, so as to determine the performance prediction results of the tungsten alloy / high entropy alloy solder / high nitrogen steel interface model based on multiple performance indicators, thereby achieving the effect of quickly and efficiently predicting the performance of high entropy alloy solder welding tungsten alloy / high nitrogen steel, while also ensuring the accuracy of the performance prediction results. BRIEF DESCRIPTION OF THE DRAWINGS

[0040] In order to more clearly illustrate the technical solutions of the embodiments of the present application, the following is a brief introduction to the drawings required for use in the embodiments. It should be understood that the following drawings only show certain embodiments of the present application 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 creative work.

[0041] Figure 1 A flow chart of a first method for predicting the performance of high-entropy alloy brazing of high nitrogen steel / tungsten alloy provided in an embodiment of the present application is shown;

[0042] Figure 2 A flowchart of constructing crystal models corresponding to Fe, W, and high entropy alloys provided in an embodiment of the present application is shown;

[0043] Figure 3 The interface diagram of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model provided in the embodiment of the present application is shown;

[0044] Figure 4 shows the interface differential charge density diagram provided by the embodiment of the present application;

[0045] Figure 5 shows an electronic local function diagram provided by an embodiment of the present application;

[0046] Figure 6 The schematic diagram of the structure of the first device for predicting the performance of high-entropy alloy brazing of high nitrogen steel / tungsten alloy provided in the embodiment of the present application is shown;

[0047] Figure 7 A schematic structural diagram of an electronic device provided in an embodiment of the present application is shown. DETAILED DESCRIPTION

[0048] In order to make the purpose, technical solutions and advantages of the embodiments of the present application clearer, the technical solutions in the embodiments of the present application will be clearly and completely described below in conjunction with the drawings in the embodiments of the present application. It should be understood that the drawings in the present application only serve the purpose of illustration and description and are not used to limit the scope of protection of the present application. In addition, it should be understood that the schematic drawings are not drawn to scale. The flowcharts used in this application illustrate the operations implemented according to some embodiments of the present application. It should be understood that the operations of the flowcharts can be implemented out of sequence, and steps without logical context can be reversed or implemented simultaneously. In addition, those skilled in the art, under the guidance of the contents of this application, can add one or more other operations to the flowchart, or remove one or more operations from the flowchart.

[0049] In addition, the described embodiments are only a part of the embodiments of the present application, rather than all of the embodiments. The components of the embodiments of the present application generally described and shown in the drawings here can be arranged and designed in various configurations. Therefore, the following detailed description of the embodiments of the present application provided in the drawings is not intended to limit the scope of the claimed application, but merely represents selected embodiments of the present application. Based on the embodiments of the present application, all other embodiments obtained by those skilled in the art without making creative work are within the scope of protection of the present application.

[0050] It should be noted that the term "comprising" will be used in the embodiments of the present application to indicate the existence of the features declared thereafter, but does not exclude the addition of other features.

[0051] In order to avoid the disadvantages of poor comprehensive performance, high cost, difficult processing and not conducive to lightweight in low temperature areas, tungsten and tungsten alloys with advantages such as high hardness, good thermal stability, high thermal conductivity, high sputtering resistance and low tritium retention, high nitrogen steel is often used in connection with steel structure materials in low temperature areas to achieve better results.

[0052] However, new defects have also emerged. Due to the large differences in melting points and thermal expansion coefficients between tungsten and tungsten alloys and steel, and the tendency for intermetallic compounds to form in brazed joints, which reduces joint strength, only a small amount of research has been conducted on tungsten / steel brazing using traditional brazing filler metals. The synergistic effects of high entropy and delayed diffusion give high-entropy alloys (HEAs) great potential as brazing filler metals for dissimilar metal welding. Using HEAs to braze high-nitrogen steel and tungsten can inhibit the formation of brittle intermetallic compounds at the interface, reduce nitrogen overflow, and thus improve the quality of the welded joint. Currently, most studies at home and abroad evaluate joint microstructure and properties through a series of traditional experimental and characterization methods, and the efficiency still needs to be improved.

[0053] Based on this, the embodiments of the present application provide a method for predicting the performance of high-entropy alloy brazing of high nitrogen steel / tungsten alloy, which is described below through examples.

[0054] Example 1

[0055] To facilitate understanding of this embodiment, a method for predicting the performance of high-entropy alloy brazing of high nitrogen steel / tungsten alloy disclosed in the embodiment of this application is first introduced in detail. Figure 1 In the flowchart of a method for predicting the performance of high-entropy alloy brazing of high nitrogen steel / tungsten alloy, the method includes:

[0056] S101. Using crystal visualization computational simulation software, construct crystal models corresponding to Fe, W, and a high-entropy alloy, respectively; wherein the structures of the three constructed crystal models match the structures of Fe, W, and a high-entropy alloy, respectively; and the energies of the three crystal models reach a steady state;

[0057] S102, performing crystal plane cutting on the three crystal models to obtain crystal planes corresponding to Fe, W, and the high-entropy alloy, respectively; wherein there are multiple crystal planes corresponding to Fe, W, and the high-entropy alloy, respectively;

[0058] S103, selecting target crystal planes corresponding to Fe, W, and the high-entropy alloy from multiple crystal planes corresponding to Fe, W, and the high-entropy alloy, respectively; wherein the mismatch between the target crystal planes corresponding to Fe, W, and the high-entropy alloy meets a preset condition;

[0059] S104, performing a convergence test on the surface atomic layer thickness of the target crystal planes corresponding to Fe, W, and the high entropy alloy, determining a surface model of the optimal number of atomic layers for each target crystal plane based on the convergence test results of the target crystal planes corresponding to Fe, W, and the high entropy alloy, and establishing a tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model based on the surface model of the optimal number of atomic layers for the target crystal planes corresponding to Fe, W, and the high entropy alloy;

[0060] S105. Based on the bonding strength and electronic structure of the tungsten alloy / high entropy alloy solder / high nitrogen steel interface model, determine the performance indicators of the tungsten alloy / high entropy alloy solder / high nitrogen steel interface model in multiple dimensions, so as to determine the performance prediction results of the tungsten alloy / high entropy alloy solder / high nitrogen steel interface model based on multiple performance indicators.

[0061] In step S101, the crystal visualization computational simulation software constructs crystal models corresponding to Fe, W and high entropy alloys based on Fe, W and high entropy alloys, respectively, wherein Fe and W are base materials, and the crystal models corresponding to Fe, W and high entropy alloys respectively have the properties of Fe, W and high entropy alloys, and the energy of the three crystal models reaches a steady state, which makes it easy to perform the next step of operation on the three crystal models. The crystal structure visualization software can be Materials Studio, or VESTA can be selected, and the computational simulation software CASTEP is used to assist the crystal structure visualization computational simulation software, wherein Fe is high nitrogen steel, W is tungsten and tungsten in tungsten alloys, and high entropy alloys are represented by HEA.

[0062] During the specific implementation of step S101, one implementation method is: the high entropy alloy is CoFeNiCuV and / or CoCrFeNiMn.

[0063] The high entropy alloy is CoFeNiCuV and / or CoCrFeNiMn, or other high entropy alloys. When constructing a corresponding high entropy alloy crystal model using a high entropy alloy, a variety of high entropy alloy solder crystal models can be obtained by changing the ratio of multiple elements in the high entropy alloy.

[0064] In the specific implementation process of step S101, another implementation method is: the crystal visualization calculation simulation software is used to construct the crystal models corresponding to Fe, W and high entropy alloy respectively, such as Figure 2 As shown, including:

[0065] S1011. Use virtual crystal approximation method to construct the crystal model corresponding to high entropy alloy;

[0066] S1012 , obtaining the pre-stored Fe crystal model and W crystal model corresponding to Fe and W respectively.

[0067] In steps S1011-S1012, for high entropy alloys, a virtual crystal approximation method is used to construct a high entropy alloy crystal model. The high entropy alloy is described here and below using CoFeNiCuV as an example, wherein the virtual crystal approximation method is VCA, which is a relatively mature technology in the prior art and will not be described in detail here. The Fe crystal model and W crystal model corresponding to Fe and W are obtained in advance, wherein the Fe crystal model and W crystal model corresponding to Fe and W are pre-stored in the crystal database. When the crystal model corresponding to Fe and W needs to be constructed, the pre-stored Fe crystal model and W crystal model can be called, wherein the lattice constant of the Fe crystal model is The lattice constant of the high entropy alloy crystal model is The lattice constant of the W crystal model is After obtaining the Fe crystal model, the W crystal model and the high entropy alloy crystal model, the crystal structure visualization software is used to perform the next step of processing based on the Fe crystal model, the W crystal model and the high entropy alloy crystal model.

[0068] After constructing the crystal models corresponding to Fe, W and high-entropy alloys, since atoms generally flow to places with lower energy, in order to make the atoms close to the real state of atoms in Fe, W and high-entropy alloys, the crystal structure visualization software Materials Studio needs to optimize the crystal models corresponding to Fe, W and high-entropy alloys, that is, adjust the positions of atoms. It is necessary to optimize the crystal models corresponding to Fe, W and high-entropy alloys based on the optimization parameters. The optimization parameters include: functional, pseudopotential, K-point grid, cutoff energy, maximum stress and maximum displacement. Here, the preferred functional can be set to GGAof PBE, the pseudopotential to ultrasoft pseudopotential, the K-point grid to 4×4×1, the cutoff energy to 517eV, the maximum stress to 0.05GPa, and the maximum displacement to The crystal models corresponding to Fe, W and high entropy alloys with their atomic states reaching steady state were obtained.

[0069] In step S102, the crystal structure visualization software Materials Studio performs multiple crystal plane cuts on the crystal models corresponding to Fe, W and the high entropy alloy, respectively, to obtain multiple crystal planes of the crystal models corresponding to Fe, W and the high entropy alloy, respectively.

[0070] During the specific implementation of step S102, one implementation method is:

[0071] The crystal planes cut by the crystal models corresponding to the Fe, W and high entropy alloy respectively include plane (111), plane (100), plane (001) and plane (010), wherein the cut crystal planes include but are not limited to the above four crystal planes, that is, after the crystal planes are cut by the crystal structure visualization software Materials Studio, the crystal planes (111), crystal plane (100), crystal plane (001) and crystal plane (010) are obtained. Here, the crystal plane (010) is cut as an example to obtain the crystal plane (010).

[0072] In step S103, target crystal planes corresponding to Fe, W and high entropy alloys are selected from the corresponding multiple crystal planes cut from the crystal models corresponding to Fe, W and high entropy alloys respectively; the mismatch of the target crystal planes corresponding to Fe, W and high entropy alloys meets the preset conditions, that is, when the mismatch of the target crystal plane meets the preset conditions, the target crystal plane can be determined to be the target crystal plane corresponding to Fe, W and high entropy alloys; the preset condition is that the mismatch is less than a preset threshold, wherein the preset threshold can be set according to actual conditions, such as being set to 5%, or it can be set to other numbers, that is, when it is determined that the mismatch of the side length of the atomic layer between two or more crystal planes of the target atomic layer is less than 5%, and at this time the lamella angles of the atomic layers between the two or more crystal planes are also the same or similar, in the actual process, the lamella angles of the atomic layers of multiple crystal planes can be set to 90 degrees, then the crystal plane at this time is the target crystal plane.

[0073] In step S104, a convergence test is performed on the surface atomic layer thickness of the selected target crystal planes corresponding to Fe, W and high entropy alloys to obtain the convergence test results of the target crystal planes corresponding to Fe, W and high entropy alloys. Based on the convergence test results of the target crystal planes corresponding to Fe, W and high entropy alloys, a surface model of the optimal number of atomic layers for each target crystal plane is determined, that is, the surface model is the target crystal plane with the optimal number of atomic layers determined. At this time, the surface models corresponding to Fe, W and high entropy alloys are determined respectively, and based on the surface models of the optimal number of atomic layers corresponding to Fe, W and high entropy alloys, a tungsten alloy / high entropy alloy brazing material / high nitrogen steel interface model is established through crystal visualization calculation simulation software.

[0074] During the specific implementation of step S104, one implementation method is:

[0075] The surface model for determining the optimal number of atomic layers for each target crystal plane based on the convergence test results of the target crystal planes corresponding to Fe, W and high entropy alloys includes:

[0076] S1041. Calculate the surface energy data of the atomic layer of the target crystal surface based on formula (2). Formula (2) is:

[0077]

[0078] Among them E bulk and E slab Corresponding to the total energy of the single cell and surface model, γ surf is the surface energy data of the atomic layer, N bulk and N slab They correspond to the number of atoms in the unit cell and the surface model, respectively, and A corresponds to the area of ​​the surface model;

[0079] S1042. Calculate the atomic layer spacing change rate data of the atomic layer of the target crystal plane based on formula (3). Formula (3) is:

[0080]

[0081] in and d ij They represent the distance between the i-th layer and the j-th layer before and after the surface model relaxation, and Δd is the atomic layer spacing change rate data of the target crystal plane;

[0082] S1043. If any one of the surface energy data and the atomic layer spacing change rate data is stable at a fixed value, the number of atomic layers where the fixed value first appears is determined as the optimal number of atomic layers of the target crystal plane, and the surface model of the optimal number of atomic layers of the target crystal plane is determined.

[0083] In steps S1041-S1043, the target crystal planes corresponding to the selected Fe, W and high entropy alloys are respectively calculated based on formula (2) and formula (3) to obtain surface energy data and atomic layer spacing change rate data, wherein formula (2) and formula (3) can be calculated simultaneously, and the order is not in particular order, wherein the single crystal cell in formula (2) is the crystal cell in the crystal plane for calculating the surface energy data, and the target crystal plane contains multiple atomic layers. Based on formula (2) and formula (3), the surface energy data and atomic layer spacing change rate data of each atomic layer can be obtained, and the surface energy data or the original The sub-layer spacing change rate data is subjected to a convergence test. When the surface energy data or the atomic layer spacing change rate data stabilizes at a fixed value, that is, the surface energy data or the atomic layer spacing change rate data no longer changes, the number of atomic layers when the fixed value first appears is determined as the optimal number of atomic layers of the target crystal plane, and the surface model of the optimal number of atomic layers of the target crystal plane is determined, thereby saving computing resources and reducing computing time. The target crystal planes corresponding to Fe, W and high entropy alloys are all determined based on steps S1041-S1043 to obtain their optimal number of atomic layers to obtain surface models. Here, 5 layers are selected as the optimal number of atomic layers of the target crystal plane.

[0084] In step S105, based on the interface bonding strength and electronic structure of the tungsten alloy / high entropy alloy solder / high nitrogen steel interface model, the performance of the tungsten alloy / high entropy alloy solder / high nitrogen steel interface model can be determined, such as Figure 3The figure shows an interface diagram of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model. The performance is more credible if it is expressed based on the performance indicators of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model in multiple dimensions. Therefore, the performance prediction results of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model are determined based on multiple performance indicators. The performance prediction results of the high entropy alloy brazing filler metal are obtained based on the performance prediction results. This performance prediction effect is used to predict the performance of the high entropy alloy brazing filler metal when brazing high nitrogen steel / tungsten alloy.

[0085] In order to make the atoms in the tungsten alloy / high entropy alloy solder / high nitrogen steel interface model close to the state of the real high entropy alloy solder when brazing high nitrogen steel / tungsten alloy, the crystal structure visualization software Materials Studio needs to optimize the tungsten alloy / high entropy alloy solder / high nitrogen steel interface model, that is, adjust the position of the atoms. It is necessary to optimize the tungsten alloy / high entropy alloy solder / high nitrogen steel interface model based on the optimization parameters, wherein the optimization parameters include: functional, pseudopotential, K-point grid, cutoff energy, maximum stress and maximum displacement. Here, the preferred functional can be set to GGA of PBE, pseudopotential to ultrasoft pseudopotential, K-point grid to 4×4×1, cutoff energy to 517eV, maximum stress to 0.05GPa, and maximum displacement to The optimized tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model was obtained.

[0086] During the specific implementation of step S105, one implementation method is:

[0087] The multiple performance indicators include adhesion work, charge density, differential charge density, state density and Mulliken population number.

[0088] That is, the above performance indicators are used to evaluate the bonding strength and electronic structure of the interface in the tungsten alloy / high entropy alloy solder / high nitrogen steel interface model, thereby evaluating the performance of the interface in the tungsten alloy / high entropy alloy solder / high nitrogen steel interface model.

[0089] In the specific implementation process, this embodiment also has another embodiment: the adhesion work is obtained based on the following steps:

[0090] S1041. Acquire and construct a tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model;

[0091] S1042. Calculate the adhesion work of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model based on formula (1):

[0092] W ad =(E X +E y +E z -E interface ) / Ainterface (1)

[0093] Where W ad is the adhesion work, E X is the energy of the Fe plate, E y is the energy of the plate layer W, E z is the energy of the high entropy alloy plate; E interface is the total energy of the interface structure of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model; A interface is the interface area of ​​the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model.

[0094] In steps S1041-S1042, the interface in the constructed tungsten alloy / high entropy alloy solder / high nitrogen steel interface model is obtained, and the adhesion work of the constructed tungsten alloy / high entropy alloy solder / high nitrogen steel interface model is calculated based on formula (1). The obtained adhesion work value is 3.825 J / m 2 .

[0095] From the adhesion work value and Figure 4 From the derived interface differential charge density diagram shown, it can be concluded that there is electron cloud overlap between Ni, V atoms and W atoms at the HEA / W, i.e., high entropy alloy / tungsten alloy interface, and there is obvious charge transfer and electron sharing between W and Ni, V atoms. The two atoms form a bond on the surface, and the charge transfer amount between W and Ni, V atoms at the interface is greater than the charge transfer amount between WW atoms, indicating that the bonding strength between W-Ni and WV is greater than that between WW atoms.

[0096] Similarly, at the HEA / Fe interface, i.e., high-entropy alloy / high nitrogen steel, there is also obvious charge transfer between Ni, V atoms and Fe atoms. The charge transfer amount between Fe and Ni, V atoms at the interface is almost greater than or equal to the charge transfer amount between Fe-Fe atoms, indicating that the HEA / Fe interface is well bonded.

[0097] By observing Figure 5 The electron localization function values ​​at the interatomic gaps of the constructed interface shown in the figure can qualitatively determine that most atoms exhibit ionic and metallic bond properties. As can be seen from the Mulliken layout shown in Table 1, at the HEA / W interface, the bond populations of the WV and W-Ni bonds are closer to 1 than those of the WW bond, indicating a stronger covalent bond. Furthermore, the bond lengths of the WV and W-Ni bonds are shorter than those of the WW bond, confirming the aforementioned strength of the WV and W-Ni bonds being greater than that of the WW bond. Similarly, at the HEA / Fe interface, the strength of the Fe-Ni and Fe-V bonds is greater than that of the WW bond.

[0098] Table 1 Mulliken layout analysis of the main chemical bonds of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model

[0099]

[0100] In summary, the high entropy alloy CoFeNiCuV can be effectively connected with high nitrogen steel and tungsten alloy. Accordingly, using the high entropy alloy of CoFeNiCuV as the welding material can effectively ensure the performance between tungsten alloy and high nitrogen steel.

[0101] The performance prediction results of the high entropy alloy using CoCrFeNiMn as raw material are obtained in the same way as the high entropy alloy using CoFeNiCuV as raw material. The high entropy alloy CoCrFeNiMn can also be effectively connected with high nitrogen steel and tungsten alloy. Accordingly, the high entropy alloy CoCrFeNiMn as welding material can effectively ensure the performance between tungsten alloy and high nitrogen steel.

[0102] Example 2

[0103] The present application also provides a device for predicting the performance of high entropy alloy brazing of high nitrogen steel / tungsten alloy, such as Figure 6 The block diagram of a device for predicting the performance of high-entropy alloy brazing of high-nitrogen steel / tungsten alloy is shown. The functions implemented by the device for predicting the performance of high-entropy alloy brazing of high-nitrogen steel / tungsten alloy correspond to the steps of the method for predicting the performance of high-entropy alloy brazing of high-nitrogen steel / tungsten alloy brazing performed on a terminal device. The device can be understood as a component of a server including a processor, and the device includes:

[0104] Construction module 601 is used to construct crystal models corresponding to Fe, W, and high-entropy alloy respectively using crystal visualization computational simulation software; wherein the structures of the three constructed crystal models match the structures of Fe, W, and high-entropy alloy respectively; and the energy of the three crystal models reaches a steady state;

[0105] Obtaining module 602, for performing crystal plane cutting on the three crystal models to obtain crystal planes corresponding to Fe, W, and the high entropy alloy, respectively; wherein there are multiple crystal planes corresponding to Fe, W, and the high entropy alloy, respectively;

[0106] A selection module 603 is configured to select target crystal planes corresponding to Fe, W, and the high-entropy alloy from a plurality of crystal planes corresponding to Fe, W, and the high-entropy alloy, respectively; wherein the mismatch between the target crystal planes corresponding to Fe, W, and the high-entropy alloy meets a preset condition;

[0107] Testing module 604 is used to perform a convergence test on the surface atomic layer thickness of the target crystal planes corresponding to Fe, W, and the high entropy alloy, determine a surface model of the optimal number of atomic layers for each target crystal plane based on the convergence test results of the target crystal planes corresponding to Fe, W, and the high entropy alloy, and establish a tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model based on the surface model of the optimal number of atomic layers for the target crystal planes corresponding to Fe, W, and the high entropy alloy;

[0108] Determination module 605 is used to determine the performance indicators of the tungsten alloy / high entropy alloy solder / high nitrogen steel interface model in multiple dimensions based on the bonding strength and electronic structure of the tungsten alloy / high entropy alloy solder / high nitrogen steel interface model, so as to determine the performance prediction results of the tungsten alloy / high entropy alloy solder / high nitrogen steel interface model based on multiple performance indicators.

[0109] In a feasible implementation, the construction module 601 includes:

[0110] The high entropy alloy is CoFeNiCuV and / or CoCrFeNiMn.

[0111] In a feasible implementation manner, the construction module 601 further includes:

[0112] The first construction module is used to construct a crystal model corresponding to the high entropy alloy using a virtual crystal approximation method;

[0113] The first acquisition module is used to acquire the pre-stored Fe crystal model and W crystal model corresponding to Fe and W respectively.

[0114] In a feasible implementation, the determination module 605 includes:

[0115] The multiple performance indicators include adhesion work, charge density, differential charge density, state density and Mulliken population number.

[0116] In a feasible implementation manner, the determining module 605 further includes:

[0117] The first acquisition module is used to acquire the constructed tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model;

[0118] The first calculation module is used to calculate the adhesion work of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model based on formula (1):

[0119] W ad =(E X +E y +E z -E interface ) / A interface (1)

[0120] Where Wad is the adhesion work, E X is the energy of the Fe plate, E y is the energy of the plate layer W, E z is the energy of the high entropy alloy plate; E interface is the total energy of the interface structure of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model; A interface is the interface area of ​​the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model.

[0121] In a feasible implementation, obtaining module 602 includes:

[0122] The crystal planes cut by the crystal models corresponding to the Fe, W and high entropy alloy respectively include plane (111), plane (100), plane (001) and plane (010).

[0123] In a feasible implementation, the testing module 604 includes:

[0124] The second calculation module is used to calculate the surface energy data of the atomic layer of the target crystal surface based on formula (2), which is:

[0125]

[0126] Among them E bulk and E slab Corresponding to the total energy of the single cell and surface model, γ surf is the surface energy data of the atomic layer, N bulk and N slab They correspond to the number of atoms in the unit cell and the surface model, respectively, and A corresponds to the area of ​​the surface model;

[0127] The second calculation module is used to calculate the atomic layer spacing change rate data of the atomic layer of the target crystal plane based on formula (3), and formula (3) is:

[0128]

[0129] in and d ij They represent the distance between the i-th layer and the j-th layer before and after the surface model relaxation, and Δd is the atomic layer spacing change rate data of the crystal plane;

[0130] The stabilization module is used to determine the number of atomic layers where the fixed value first appears as the optimal number of atomic layers of the target crystal plane if any one of the surface energy data and the atomic layer spacing change rate data is stable at a fixed value, and to determine the surface model of the optimal number of atomic layers of the target crystal plane.

[0131] Example 3

[0132] An electronic device, such as Figure 7 As shown, it includes: a processor 701, a memory 702 and a bus 703, the memory 702 stores machine-readable instructions executable by the processor 701, when the electronic device is running, the processor 701 and the memory 702 communicate through the bus 703, and the machine-readable instructions are executed by the processor 701 to predict the steps of the method for brazing high nitrogen steel / tungsten alloy performance with high entropy alloy brazing filler metal.

[0133] Example 4

[0134] A computer-readable storage medium stores a computer program, which, when executed by a processor, executes the steps of the method for predicting the performance of high-entropy alloy brazing of high-nitrogen steel / tungsten alloy.

[0135] Those skilled in the art can clearly understand that, for the convenience and brevity of description, the specific working process of the system and device described above can refer to the corresponding process in the method embodiment, and will not be repeated in this application. In the several embodiments provided in this application, it should be understood that the disclosed system, device and method can be implemented in other ways. The device embodiments described above are merely schematic. For example, the division of the modules is only a logical function division. There may be other division methods in actual implementation. For example, multiple modules or components can be combined or integrated into another system, or some features can be ignored or not executed. Another point is that the mutual coupling or direct coupling or communication connection shown or discussed can be through some communication interfaces, indirect coupling or communication connection of devices or modules, which can be electrical, mechanical or other forms.

[0136] The modules described as separate components may or may not be physically separate, and the components shown as modules may or may not be physical units, that is, they may be located in one place or distributed across multiple network elements. Some or all of these units may be selected to achieve the purpose of this embodiment according to actual needs.

[0137] In addition, each functional unit in each embodiment of the present application may be integrated into one processing unit, or each unit may exist physically separately, or two or more units may be integrated into one unit.

[0138] If the functions are implemented in the form of software functional units and sold or used as independent products, they can be stored in a non-volatile computer-readable storage medium that is executable by a processor. Based on this understanding, the technical solution of the present application, or the part that contributes to the prior art, or the part of the technical solution, can be embodied in the form of a software product. The computer software product is stored in a storage medium and includes several instructions for enabling a computer device (which can be a personal computer, platform server, or network device, etc.) to execute all or part of the steps of the method described in each embodiment of the present application. The aforementioned storage medium includes various media that can store program codes, such as a USB flash drive, a mobile hard disk, a ROM, a RAM, a magnetic disk, or an optical disk.

[0139] The above are only specific embodiments of the present application, but the scope of protection of this application is not limited thereto. Any changes or substitutions that can be easily conceived by a person skilled in the art within the technical scope disclosed in this application should be included in the scope of protection of this application. Therefore, the scope of protection of this application should be based on the scope of protection of the claims.

Claims

1. A method for predicting the performance of high-entropy alloy brazing of high nitrogen steel / tungsten alloy, characterized in that: The method comprises: By using crystal visualization computational simulation software, crystal models corresponding to Fe, W and high entropy alloy are constructed respectively; wherein the structures of the three constructed crystal models match the structures of Fe, W and high entropy alloy respectively; and the energy of the three crystal models reaches a steady state; The three crystal models are cut into crystal planes to obtain crystal planes corresponding to Fe, W and high entropy alloys, respectively; wherein there are multiple crystal planes corresponding to Fe, W and high entropy alloys, respectively; Selecting target crystal planes corresponding to Fe, W and the high entropy alloy from multiple crystal planes corresponding to Fe, W and the high entropy alloy respectively; the mismatch degree of the target crystal planes corresponding to Fe, W and the high entropy alloy meets the preset conditions; Conduct a convergence test on the surface atomic layer thickness of the target crystal planes corresponding to Fe, W and high entropy alloys, determine the surface model of the optimal atomic layer number of each target crystal plane based on the convergence test results of the target crystal planes corresponding to Fe, W and high entropy alloys, and establish a tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model based on the surface model of the optimal atomic layer number of the target crystal planes corresponding to Fe, W and high entropy alloys; Based on the bonding strength and electronic structure of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model, the performance indicators of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model in multiple dimensions are determined, so as to determine the performance prediction results of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model based on multiple performance indicators.

2. The method according to claim 1, characterized in that The high entropy alloy is CoFeNiCuV and / or CoCrFeNiMn.

3. The method according to claim 1, characterized in that The crystal visualization calculation simulation software is used to construct the crystal models corresponding to Fe, W and high entropy alloy, respectively, including: The virtual crystal approximation method is used to construct the crystal model corresponding to the high entropy alloy; The Fe crystal model and the W crystal model corresponding to Fe and W respectively stored in advance are obtained.

4. The method according to claim 1, characterized in that The multiple performance indicators include adhesion work, charge density, differential charge density, state density and Mulliken population number.

5. The method according to claim 4, characterized in that The adhesion work is obtained based on the following steps: Obtain the constructed tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model; The adhesion work of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model is calculated based on formula (1): W ad =(E X +E y +E z -HAVE BEEN interface ) / A interface (1) Where W ad is the adhesion work, E X is the energy of the Fe plate, E y is the energy of the plate layer W, E z is the energy of the high entropy alloy plate; E interface is the total energy of the interface structure of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model; A interface is the interface area of ​​the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model.

6. The method according to claim 1, characterized in that The crystal planes cut by the crystal models corresponding to the Fe, W and high entropy alloy respectively include plane (111), plane (100), plane (001) and plane (010).

7. The method according to claim 1, characterized in that The surface model for determining the optimal number of atomic layers for each target crystal plane based on the convergence test results of the target crystal planes corresponding to Fe, W and the high entropy alloy includes: The surface energy data of the atomic layer of the target crystal plane is calculated based on formula (2), which is: Where E bulk and E slab Corresponding to the total energy of the single cell and the surface model, γ surf is the surface energy data of the atomic layer, N bulk and N slab They correspond to the number of atoms in the single cell and the surface model, respectively, and A corresponds to the area of ​​the surface model; The atomic layer spacing change rate data of the atomic layer of the target crystal plane is calculated based on formula (3), and formula (3) is: in and d ij They represent the distance between the i-th layer and the j-th layer before and after the relaxation of the surface model, respectively, and Δd is the atomic layer spacing change rate data of the target crystal plane; If any one of the surface energy data and the atomic layer spacing change rate data is stable at a fixed value, the atomic layer number where the fixed value first appears is determined as the optimal atomic layer number of the target crystal plane, and the surface model of the optimal atomic layer number of the target crystal plane is determined.

8. A device for predicting the performance of high-entropy alloy brazing of high nitrogen steel / tungsten alloy, characterized in that: The device comprises: A construction module is used to construct crystal models corresponding to Fe, W and high entropy alloy respectively through crystal visualization calculation simulation software; wherein the structures of the three crystal models constructed match the structures of Fe, W and high entropy alloy respectively; and the energy of the three crystal models reaches a steady state; Obtaining modules, used for performing crystal plane cutting on the three crystal models respectively, to obtain crystal planes corresponding to Fe, W and high entropy alloy respectively; wherein there are multiple crystal planes corresponding to Fe, W and high entropy alloy respectively; A selection module is used to select target crystal planes corresponding to Fe, W and the high entropy alloy from multiple crystal planes corresponding to Fe, W and the high entropy alloy, respectively; the mismatch degree of the target crystal planes corresponding to Fe, W and the high entropy alloy meets the preset conditions; A test module is used to perform a convergence test on the surface atomic layer thickness of the target crystal planes corresponding to Fe, W and high entropy alloys, determine the surface model of the optimal number of atomic layers of each target crystal plane based on the convergence test results of the target crystal planes corresponding to Fe, W and high entropy alloys, and establish a tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model based on the surface model of the optimal number of atomic layers of the target crystal planes corresponding to Fe, W and high entropy alloys; A determination module is used to determine the performance indicators of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model in multiple dimensions based on the bonding strength and electronic structure of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model, so as to determine the performance prediction results of the tungsten alloy / high entropy alloy brazing filler metal / high nitrogen steel interface model based on multiple performance indicators.

9. An electronic device, characterized in that: include: A processor, a memory and a bus, wherein the memory stores machine-readable instructions executable by the processor, and when the electronic device is running, the processor and the memory communicate via the bus, and when the machine-readable instructions are executed by the processor, the steps of the method for predicting the performance of high nitrogen steel / tungsten alloy brazing with high entropy alloy brazing filler metal are performed as described in any one of claims 1 to 7.

10. A computer-readable storage medium, characterized in that: The computer-readable storage medium stores a computer program, which, when executed by a processor, executes the steps of the method for predicting the performance of high nitrogen steel / tungsten alloy brazing with high entropy alloy brazing filler metal as claimed in any one of claims 1 to 7.

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