A method for predicting interface behavior of high nitrogen non-magnetic steel / ceramic heterogeneous brazing

Abstract

The present application provides a method for predicting the behavior of a high-nitrogen non-magnetic steel / ceramic heterogeneous brazing interface, the method comprising: constructing a brazing alloy crystal model and a ceramic crystal model based on brazing alloy crystal model parameters and ceramic crystal model parameters, determining cutting surfaces corresponding to the ceramic crystal model and the brazing alloy crystal model respectively, and obtaining a ceramic surface model and a brazing alloy surface model based on the cutting surfaces, performing a convergence test on the atomic layer of the surface model, determining a target ceramic surface model and a target brazing alloy surface model, constructing a ceramic-brazing alloy interface model based on the target ceramic surface model and the target brazing alloy surface model, structurally optimizing the ceramic-brazing alloy interface model, performing substitutional doping on the optimized ceramic-brazing alloy interface model based on a plurality of second brazing alloy components to obtain a ceramic-brazing alloy doped interface model, comparing the interface behaviors of the ceramic-brazing alloy interface model and the ceramic-brazing alloy doped interface model in multiple dimensions, and determining a target brazing alloy based on the comparison results.

Description

Technical Field

[0001] The present application relates to the field of welding technology, and in particular to a method for predicting the behavior of a high-nitrogen non-magnetic steel / ceramic heterogeneous brazing interface. Background Art

[0002] With the widespread application of thermoelectric conversion technology in recent years in fields such as new energy vehicles and wearable space exploration devices, it has also attracted great attention from industry and academia. Due to the excellent physical and chemical properties of high-nitrogen steel, such as non-magnetic properties and high strength, and the high strength and high-temperature resistance of ceramics, both are excellent choices for heat sinks. Therefore, research on the connection between ceramics and high-nitrogen non-magnetic steel has important application value.

[0003] At present, in the connection between ceramics and high-nitrogen non-magnetic steel, since ceramics and high-nitrogen steel are two materials with very different physical and chemical properties, there will be problems such as excessive residual stress and difficulty for brazing elements to wet ceramics in the brazing connection, which makes the connection quality of the brazing interface between ceramics and high-nitrogen steel poor. Therefore, brazing experiments, phase characterization and mechanical property tests are often carried out to test the brazing interface behavior, and then the brazing composition is adjusted according to the test results.

[0004] However, due to the large number of experiments and tests required, a lot of manpower and material resources are consumed, resulting in a long research and development cycle for brazing materials, low research and development efficiency, and difficulty in accurately controlling the brazing material components. Summary of the Invention

[0005] In view of this, the purpose of the present application is to provide a method for predicting the interface behavior of high-nitrogen non-magnetic steel / ceramic heterogeneous brazing, by cutting the ceramic crystal model and the brazing material crystal model constructed by the crystal model parameters based on the cutting surface to obtain a ceramic surface model and a brazing material surface model, performing a convergence test to obtain the target ceramic surface model and the target brazing material surface model to construct a ceramic-brazing material interface model, and performing substitutional doping on the ceramic-brazing material interface model to obtain a ceramic-brazing material doping interface model, and finally comparing the interface behaviors of the ceramic-brazing material interface model and the ceramic-brazing material doping interface model to determine the target brazing material, without the need for various experiments and tests such as brazing experiments, phase characterization and mechanical property testing. By constructing an interface model to compare the interface behaviors, the brazing interface behavior of different brazing material components can be predicted, and the brazing material components can be precisely controlled according to the comparison results. At the same time, it is simple and feasible, reduces the consumption of manpower and material resources, shortens the research and development cycle of brazing materials, and improves the research and development efficiency of brazing materials.

[0006] In a first aspect, an embodiment of the present application provides a method for predicting the behavior of a high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface, the method comprising:

[0007] Acquire solder crystal model parameters corresponding to the base solder and ceramic crystal model parameters corresponding to alumina, construct a solder crystal model based on the solder crystal model parameters, and construct a ceramic crystal model based on the ceramic crystal model parameters;

[0008] Determining cutting surfaces corresponding to the ceramic crystal model and the solder crystal model, respectively, and cutting the ceramic crystal model and the solder crystal model based on the cutting surfaces to obtain a cut ceramic surface model and a cut solder surface model;

[0009] Performing a convergence test on the atomic layers of the surfaces of the cut ceramic surface model and the solder surface model, determining a target ceramic surface model of a first target atomic layer thickness and a target solder surface model of a second target atomic layer thickness based on the convergence test results, and constructing a ceramic-solder interface model based on the target ceramic surface model and the target solder surface model; wherein the ceramic-solder interface model corresponds to the first solder component;

[0010] Structural optimization is performed on the ceramic-solder interface model to obtain an optimized ceramic-solder interface model, and substitutional doping is performed on the optimized ceramic-solder interface model based on a plurality of second solder components to obtain corresponding plurality of ceramic-solder doped interface models; wherein the ceramic-solder doped interface model corresponds to the second solder component; and the second solder component includes a plurality of doping atoms;

[0011] The interface behaviors of the ceramic-solder interface model and the ceramic-solder doping interface model are compared in multiple dimensions, and a target solder meeting the preset screening conditions is determined based on the comparison results.

[0012] In a possible embodiment, the solder crystal model parameters include: a hexagonal close-packed structure, a space group of R-3C, a close-packed plane of (0001), α=90°;

[0013] The ceramic crystal model parameters include: the structure is a face-centered cubic structure, the space group is FM-3M, the close-packed plane is a (111) crystal plane, α=90°.

[0014] In one possible embodiment, the convergence test includes a surface energy convergence test and an atomic layer spacing convergence test, and the convergence test is performed on the atomic layers of the surfaces of the cut ceramic surface model and the solder surface model, and a target ceramic surface model with a first target atomic layer thickness and a target solder surface model with a second target atomic layer thickness are determined according to the convergence test results, including:

[0015] Performing a surface energy convergence test on the ceramic surface model after cutting based on a preset surface energy convergence formula, and / or performing an atomic layer spacing convergence test on the solder surface model after cutting based on a preset atomic layer spacing convergence formula;

[0016] In response to the surface convergence of the ceramic surface model when the atomic layer thickness of the surface is the first target atomic layer thickness, and the surface convergence of the solder surface model when the atomic layer thickness of the surface is the second target atomic layer thickness, the ceramic surface model of the first target atomic layer thickness is determined to be the target ceramic surface model, and the solder surface model of the first target atomic layer thickness is determined to be the target solder surface model.

[0017] In a possible implementation, the surface energy convergence formula is:

[0018]

[0019] Among them, E bulk and E slab Corresponding to the total energy of the single cell and surface model, N bulk and N slab 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;

[0020] And / or, the atomic layer spacing convergence formula is:

[0021]

[0022] in, and d ij They represent the distances between the i-th layer and the j-th layer before and after relaxation of the surface model, respectively.

[0023] In a possible implementation, before comparing the interface behaviors of the ceramic-solder interface model and the ceramic-solder doping interface model in multiple dimensions, the method further includes:

[0024] The first optimization parameters are determined based on the properties of the ceramic and the base solder; the first optimization parameters include at least a functional, a pseudopotential, a K-point grid, a cutoff energy, a maximum stress, and a maximum displacement; wherein the functional is GGA of PBE, the pseudopotential is an ultrasoft pseudopotential, the K-point grid is 4×4×1, the cutoff energy is 517 eV, the maximum stress is 0.05 GPa, and the maximum displacement is

[0025] The ceramic-solder interface model and the ceramic-solder doping interface model are structurally optimized based on the first optimization parameters to obtain the structurally optimized ceramic-solder interface model and the ceramic-solder doping interface model.

[0026] In a possible implementation, determining the target solder that meets the preset screening conditions based on the comparison results includes:

[0027] Determining target doping atoms that meet preset screening conditions based on the comparison results;

[0028] The solder component corresponding to the target doping atom is defined as a target solder component, and a corresponding target solder is determined based on the target solder component.

[0029] In one possible embodiment, the multiple dimensions include interfacial adhesion work, charge density, differential charge density, state density, and Mullikan population analysis layout number, and the interfacial adhesion work is calculated by the following calculation formula:

[0030] W ad =(E X +E y -E interface ) / A interface

[0031] Among them, W ad is the interfacial adhesion work; E X E y For separate A and B layer energies; E interface is the total energy of the interface structure; A interface is the interface area.

[0032] In a second aspect, an embodiment of the present application further provides a device for predicting the behavior of a high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface, the device comprising:

[0033] A construction module, configured to obtain solder crystal model parameters corresponding to a base solder and ceramic crystal model parameters corresponding to alumina, construct a solder crystal model based on the solder crystal model parameters, and construct a ceramic crystal model based on the ceramic crystal model parameters;

[0034] a cutting module, configured to determine cutting surfaces corresponding to the ceramic crystal model and the solder crystal model, respectively, and cut the ceramic crystal model and the solder crystal model based on the cutting surfaces to obtain a cut ceramic surface model and a cut solder surface model;

[0035] a testing module for performing a convergence test on the atomic layers of the surfaces of the cut ceramic surface model and the solder surface model, determining a target ceramic surface model of a first target atomic layer thickness and a target solder surface model of a second target atomic layer thickness based on the convergence test results, and constructing a ceramic-solder interface model based on the target ceramic surface model and the target solder surface model; wherein the ceramic-solder interface model corresponds to the first solder component;

[0036] a doping module for performing structural optimization on the ceramic-solder interface model to obtain the optimized ceramic-solder interface model, and performing substitutional doping on the optimized ceramic-solder interface model based on a plurality of second solder components to obtain a plurality of corresponding ceramic-solder doped interface models; wherein the ceramic-solder doped interface model corresponds to the second solder component; and the second solder component includes a plurality of doping atoms;

[0037] The comparison module is used to compare the interface behaviors of the ceramic-solder interface model and the ceramic-solder doping interface model in multiple dimensions, and determine the target solder that meets the preset screening conditions based on the comparison results.

[0038] In a possible embodiment, the solder crystal model parameters include: a hexagonal close-packed structure, a space group of R-3C, a close-packed plane of (0001), α=90°;

[0039] The ceramic crystal model parameters include: the structure is a face-centered cubic structure, the space group is FM-3M, the close-packed plane is a (111) crystal plane, α=90°.

[0040] In one possible implementation, the convergence test includes a surface energy convergence test and an atomic layer spacing convergence test; the test module is specifically used to:

[0041] Performing a surface energy convergence test on the ceramic surface model after cutting based on a preset surface energy convergence formula, and / or performing an atomic layer spacing convergence test on the solder surface model after cutting based on a preset atomic layer spacing convergence formula;

[0042] In response to the surface convergence of the ceramic surface model when the atomic layer thickness of the surface is the first target atomic layer thickness, and the surface convergence of the solder surface model when the atomic layer thickness of the surface is the second target atomic layer thickness, the ceramic surface model of the first target atomic layer thickness is determined to be the target ceramic surface model, and the solder surface model of the first target atomic layer thickness is determined to be the target solder surface model.

[0043] In a possible implementation, the surface energy convergence formula is:

[0044]

[0045] Among them, E bulk and E slab Corresponding to the total energy of the single cell and surface model, N bulk and N slab 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;

[0046] and / or,

[0047] The atomic layer spacing convergence formula is:

[0048]

[0049] in, and d ij They represent the distances between the i-th layer and the j-th layer before and after relaxation of the surface model, respectively.

[0050] In one possible embodiment, the high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface behavior prediction device further includes:

[0051] A determination module is used to determine a first optimization parameter based on the properties of the ceramic and the basic solder before comparing the interface behaviors of the ceramic-solder interface model and the ceramic-solder doping interface model in multiple dimensions; the first optimization parameter includes at least a functional, a pseudopotential, a K-point grid, a cutoff energy, a maximum stress and a maximum displacement; wherein the functional is GGA of PBE, the pseudopotential is an ultrasoft pseudopotential, the K-point grid is 4×4×1, the cutoff energy is 517 eV, the maximum stress is 0.05 GPa, and the maximum displacement is

[0052] An optimization module is used to perform structural optimization on the ceramic-solder interface model and the ceramic-solder doping interface model based on the first optimization parameter to obtain the structurally optimized ceramic-solder interface model and the ceramic-solder doping interface model.

[0053] In a possible implementation, the comparison module is specifically configured to:

[0054] Determining target doping atoms that meet preset screening conditions based on the comparison results;

[0055] The solder component corresponding to the target doping atom is defined as a target solder component, and a corresponding target solder is determined based on the target solder component.

[0056] In one possible embodiment, the multiple dimensions include interfacial adhesion work, charge density, differential charge density, state density, and Mullikan population analysis layout number, and the interfacial adhesion work is calculated by the following calculation formula:

[0057] W ad =(E X +E y -E interface ) / A interface

[0058] Among them, Wad is the interfacial adhesion work; E X E y For separate A and B layer energies; E interface is the total energy of the interface structure; A interface is the interface area.

[0059] In a third aspect, an embodiment of the present application provides an electronic device comprising: a processor, a storage medium, and a bus, wherein the storage medium stores machine-readable instructions executable by the processor. When the electronic device is running, the processor and the storage medium communicate through the bus, and the processor executes the machine-readable instructions to perform the steps of the high-nitrogen non-magnetic steel / ceramic heterogeneous brazing interface behavior prediction method as described in any one of the first aspects.

[0060] In a fourth 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 the high-nitrogen non-magnetic steel / ceramic heterogeneous brazing interface behavior prediction method described in any one of the first aspects are executed.

[0061] The embodiment of the present application provides a method for predicting the behavior of a high-nitrogen non-magnetic steel / ceramic heterogeneous brazing interface, which obtains the brazing material crystal model parameters corresponding to the base brazing material and the ceramic crystal model parameters corresponding to the alumina, constructs a brazing material crystal model based on the brazing material crystal model parameters, and constructs a ceramic crystal model based on the ceramic crystal model parameters, determines the cutting surfaces corresponding to the ceramic crystal model and the brazing material crystal model, and cuts the ceramic crystal model and the brazing material crystal model based on the cutting surfaces to obtain a ceramic surface model and a brazing material surface model after cutting, performs a convergence test on the atomic layers of the surfaces of the ceramic surface model and the brazing material surface model after cutting, and determines according to the convergence test results A target ceramic surface model of the first target atomic layer thickness and a target solder surface model of the second target atomic layer thickness are provided, and a ceramic-solder interface model is constructed based on the target ceramic surface model and the target solder surface model. The ceramic-solder interface model is structurally optimized to obtain an optimized ceramic-solder interface model, and the optimized ceramic-solder interface model is substitutionally doped based on a plurality of second solder components to obtain a plurality of corresponding ceramic-solder doped interface models. The interface behaviors of the ceramic-solder interface model and the ceramic-solder doped interface model are compared in multiple dimensions, and the target solder that meets the preset screening conditions is determined based on the comparison results. In the present application, a ceramic surface model and a solder surface model are obtained by cutting a ceramic crystal model and a solder crystal model constructed by crystal model parameters based on a cutting surface, and a convergence test is performed to obtain a target ceramic surface model and a target solder surface model to construct a ceramic-solder interface model, and the ceramic-solder interface model is subjected to substitutional doping to obtain a ceramic-solder doped interface model. Finally, the interface behaviors of the ceramic-solder interface model and the ceramic-solder doped interface model are compared to determine the target solder. There is no need to conduct various experiments and tests such as brazing experiments, phase characterization and mechanical property testing. By constructing an interface model to compare the interface behaviors, the brazing interface behavior of different solder components can be predicted, and the solder components can be accurately controlled according to the comparison results. At the same time, it is simple and feasible, reduces the consumption of manpower and material resources, shortens the research and development cycle of brazing materials, and improves the research and development efficiency of brazing materials.

[0062] In order to make the above-mentioned objects, features and advantages of the present application more obvious and easy to understand, preferred embodiments are given below and described in detail with reference to the accompanying drawings. BRIEF DESCRIPTION OF THE DRAWINGS

[0063] 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.

[0064] Figure 1 This is a flow chart of a method for predicting the behavior of a high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface provided in an embodiment of the present application;

[0065] Figure 2 It is a structural diagram of the solder crystal model and the ceramic crystal model;

[0066] Figure 3 Schematic diagram of the interface of the undoped ceramic-solder interface model and the doped ceramic-solder interface model;

[0067] Figure 4 Schematic diagram of the interfacial adhesion work of the undoped ceramic-solder interface model and the ceramic-solder doped interface model with different atoms;

[0068] Figure 5 Schematic diagram of the charge density of the undoped ceramic-solder interface model and the ceramic-solder doped interface model with different atoms;

[0069] Figure 6 Schematic diagram of the differential charge density of the undoped ceramic-solder interface model and the ceramic-solder doped interface model with different atoms;

[0070] Figure 7 This is a flow chart of a method for predicting the behavior of a high-nitrogen non-magnetic steel / ceramic heterogeneous brazing interface according to another embodiment of the present application;

[0071] Figure 8 This is a flow chart of a method for predicting the behavior of a high-nitrogen non-magnetic steel / ceramic heterogeneous brazing interface according to another embodiment of the present application;

[0072] Figure 9 Schematic diagram of the structure of a device for predicting the behavior of a high-nitrogen non-magnetic steel / ceramic heterogeneous brazing interface provided in accordance with an embodiment of the present application;

[0073] Figure 10 This is a schematic structural diagram of an electronic device provided according to an embodiment of the present application. DETAILED DESCRIPTION

[0074] 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.

[0075] 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.

[0076] 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.

[0077] Considering steel is one of the most widely used materials in industry today, the addition of nitrogen not only replaces expensive nickel to stabilize austenite but also improves steel's strength, toughness, corrosion resistance, and non-magnetic properties. Its yield and tensile strengths can reach more than double those of 200- and 300-series stainless steels. Ceramics, with their many excellent physical and chemical properties, including high strength, high-temperature resistance, corrosion resistance, and wear resistance, play a vital role in today's development. However, their high hardness and brittleness make them difficult to process, necessitating their connection to metal in most cases. With the recent widespread application of thermoelectric conversion technology in fields such as new energy vehicles and wearable space exploration devices, it has also garnered significant attention from both industry and academia. Due to the excellent physical and chemical properties of high-nitrogen steel, such as its non-magnetic properties and high strength, and the high strength and high-temperature resistance of ceramics, both are excellent candidates for heat sinks. Therefore, research on the connection of ceramics to high-nitrogen non-magnetic steel holds significant application value.

[0078] At present, in the connection between ceramics and high-nitrogen non-magnetic steel, since ceramics and high-nitrogen steel are two materials with very different physical and chemical properties, there will be problems such as excessive residual stress and difficulty for brazing elements to wet ceramics in the brazing connection, which makes the connection quality of the brazing interface between ceramics and high-nitrogen steel poor. Therefore, brazing experiments, phase characterization and mechanical property tests are often carried out to test the brazing interface behavior, and then the brazing composition is adjusted according to the test results.

[0079] However, due to the large number of experiments and tests required, a lot of manpower and material resources are consumed, resulting in a long research and development cycle for brazing materials, low research and development efficiency, and difficulty in accurately controlling the brazing material components.

[0080] To address this problem, the present application provides a method for predicting the interface behavior of high-nitrogen non-magnetic steel / ceramic heterogeneous brazing. The method obtains a ceramic surface model and a brazing surface model by cutting a ceramic crystal model and a brazing material crystal model constructed by crystal model parameters based on a cutting surface, performs a convergence test to obtain a target ceramic surface model and a target brazing material surface model to construct a ceramic-brazing material interface model, and performs substitutional doping on the ceramic-brazing material interface model to obtain a ceramic-brazing material doping interface model. Finally, the interface behaviors of the ceramic-brazing material interface model and the ceramic-brazing material doping interface model are compared to determine the target brazing material. There is no need to conduct various experiments and tests such as brazing experiments, phase characterization and mechanical property testing. By constructing an interface model to compare the interface behaviors, the brazing interface behavior of different brazing material components can be predicted, and the brazing material components can be precisely controlled according to the comparison results. At the same time, the method is simple and feasible, reduces the consumption of manpower and material resources, shortens the research and development cycle of brazing materials, and improves the research and development efficiency of brazing materials.

[0081] Figure 1 Flowchart of the method for predicting the behavior of high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface provided by the embodiment of the present application. Figure 1 As shown, the method for predicting the behavior of the high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface in the embodiment of the present application may specifically include the following steps:

[0082] S101, obtaining solder crystal model parameters corresponding to the basic solder and ceramic crystal model parameters corresponding to alumina, constructing a solder crystal model based on the solder crystal model parameters and constructing a ceramic crystal model based on the ceramic crystal model parameters.

[0083] S102, determining the cutting surfaces corresponding to the ceramic crystal model and the solder crystal model respectively, and cutting the ceramic crystal model and the solder crystal model based on the cutting surfaces to obtain the cut ceramic surface model and the solder surface model.

[0084] S103, performing a convergence test on the atomic layers of the surface of the cut ceramic surface model and the solder surface model, determining a target ceramic surface model of a first target atomic layer thickness and a target solder surface model of a second target atomic layer thickness according to the convergence test results, and constructing a ceramic-solder interface model based on the target ceramic surface model and the target solder surface model.

[0085] S104, structurally optimizing the ceramic-solder interface model to obtain an optimized ceramic-solder interface model, and performing substitutional doping on the optimized ceramic-solder interface model based on a plurality of second solder components to obtain a plurality of corresponding ceramic-solder doped interface models.

[0086] S105 , comparing the interface behaviors of the ceramic-solder interface model and the ceramic-solder doping interface model in multiple dimensions, and determining a target solder that meets preset screening conditions based on the comparison results.

[0087] The above-mentioned high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface behavior prediction method obtains a ceramic surface model and a brazing surface model by cutting the ceramic crystal model and the brazing material crystal model constructed by the crystal model parameters based on the cutting surface, performs a convergence test to obtain the target ceramic surface model and the target brazing material surface model to construct a ceramic-brazing material interface model, and performs substitutional doping on the ceramic-brazing material interface model to obtain a ceramic-brazing material doping interface model. Finally, the interface behaviors of the ceramic-brazing material interface model and the ceramic-brazing material doping interface model are compared to determine the target brazing material. There is no need to conduct various experiments and tests such as brazing experiments, phase characterization and mechanical property testing. By constructing an interface model to compare the interface behavior, the brazing interface behavior of different brazing material components can be predicted, and the brazing material components can be accurately controlled according to the comparison results. At the same time, it is simple and feasible, reduces the consumption of manpower and material resources, shortens the research and development cycle of brazing materials, and improves the research and development efficiency of brazing materials.

[0088] The above exemplary steps of the embodiment of the present application are described below with reference to specific examples:

[0089] S101, obtaining solder crystal model parameters corresponding to the basic solder and ceramic crystal model parameters corresponding to alumina, constructing a solder crystal model based on the solder crystal model parameters and constructing a ceramic crystal model based on the ceramic crystal model parameters.

[0090] In the embodiments of the present application, the base solder is the solder selected when brazing, for example, Ag (silver) solder. The types of base solders include but are not limited to Ag-based solders. This application describes Ag-based solders as the base solder, but does not constitute a limitation on the base solder; alumina is the Al2O3 base material, and the solder crystal model parameters are the parameters required to construct a crystal model of the solder, such as the parameters required for the Ag solder crystal model, and the ceramic crystal model parameters are the parameters required to construct a ceramic crystal model of the Al2O3 base material, that is, an alumina crystal model. The solder crystal model parameters corresponding to the base solder and the ceramic crystal model parameters corresponding to the alumina are obtained, and a solder crystal model is constructed based on the solder crystal model parameters, and a ceramic crystal model is constructed based on the ceramic crystal model parameters for subsequent processing. It should be noted that, similarly, the solder crystal model includes but is not limited to the Ag-based solder crystal model.

[0091] The solder crystal model parameters include: the structure is hexagonal close-packed structure, the space group is R-3C, the close-packed plane is (0001) crystal plane, α=90°; the ceramic crystal model parameters include: the structure is face-centered cubic structure, the space group is FM-3M, the close-packed plane is (111) crystal plane, α = 90°. Here, a, b, and c represent the lattice constants of the crystal model, specifically the lattice spacing or side lengths in three different directions of the crystal model; α represents the angle between adjacent crystal planes or crystal axes in the crystal.

[0092] Optionally, crystal structure visualization calculation simulation software can be used to construct the solder crystal model and the ceramic crystal model. The crystal structure visualization calculation simulation software can be Materials Studio, VESTA, etc. For example, Figure 2 As shown in the figure, according to the above solder crystal model parameters and ceramic crystal model parameters, Materials Studio is used to build Al2O3 base material and Ag solder crystal models. Figure 2 In the figure, the left side a represents the Ag solder crystal model, i.e. the solder crystal model, and the right side b represents the Al2O3 crystal model, i.e. the ceramic crystal model.

[0093] It should also be noted that after the solder crystal model and the ceramic crystal model are constructed, CASTEP (Cambridge Sequential Total Energy Package, a computational simulation software) can be used to perform structural optimization on the solder crystal model and the ceramic crystal model.

[0094] S102, determining the cutting surfaces corresponding to the ceramic crystal model and the solder crystal model respectively, and cutting the ceramic crystal model and the solder crystal model based on the cutting surfaces to obtain the cut ceramic surface model and the solder surface model.

[0095] In the embodiment of the present application, the cutting surface is the cutting crystal surface selected for crystal face cutting of the crystal model, the cutting surface includes the cutting surface of the ceramic crystal model and the cutting surface of the solder crystal model, the ceramic surface model is the ceramic surface model obtained by crystal face cutting of the ceramic crystal model, the solder surface model is the solder surface model obtained by crystal face cutting of the solder crystal model, the cutting surface of the ceramic crystal model and the cutting surface of the solder crystal model constructed in step S101 are determined, and the ceramic crystal model and the solder crystal model are cut respectively based on the cutting surface, that is, the ceramic crystal model is cut based on the cutting surface of the ceramic crystal model, and the solder crystal model is cut based on the cutting surface of the solder crystal model, and finally the cut ceramic surface model and the solder surface model are obtained for subsequent processing.

[0096] It should be noted that the cutting surfaces of the present application include but are not limited to (111), (100), (0001), (010), etc. For example, here, the cutting surface of the ceramic crystal model is selected as the (0001) surface, and the cutting surface of the solder crystal model is selected as the (111) surface. The ceramic crystal model is cut on the (0001) surface, and the solder crystal model is cut on the (111) surface.

[0097] S103, performing a convergence test on the atomic layers of the surface of the cut ceramic surface model and the solder surface model, determining a target ceramic surface model of a first target atomic layer thickness and a target solder surface model of a second target atomic layer thickness according to the convergence test results, and constructing a ceramic-solder interface model based on the target ceramic surface model and the target solder surface model.

[0098] In the embodiment of the present application, the first target atomic layer thickness, that is, the atomic layer thickness when the surface of the ceramic crystal model converges, can also be understood as the first optimal number of atomic layers, the second target atomic layer thickness, that is, the atomic layer thickness when the surface of the solder crystal model converges, can also be understood as the second optimal number of atomic layers, the target ceramic surface model, that is, the ceramic surface model with an atomic layer thickness of the first target atomic layer thickness (first optimal number of atomic layers), the target solder surface model, that is, the solder surface model with an atomic layer thickness of the second target atomic layer thickness (second optimal number of atomic layers), the ceramic-solder interface model corresponds to the first solder component, and the atomic layer thickness of the surface of the cut ceramic surface model and the solder surface model obtained in step S102 is subjected to a convergence test to obtain a convergence test result. According to the convergence test result, the first target atomic layer thickness of the ceramic surface model and the second target atomic layer thickness of the solder surface model can be determined, and then the target ceramic surface model and the target solder surface model are determined, and a ceramic-solder interface model is constructed based on the target ceramic surface model and the target solder surface model for subsequent processing.

[0099] It should be noted that when constructing the interface model including the ceramic-solder interface model, the interface mismatch of the interface model is less than a preset mismatch threshold (eg, 5%).

[0100] S104, structurally optimizing the ceramic-solder interface model to obtain an optimized ceramic-solder interface model, and performing substitutional doping on the optimized ceramic-solder interface model based on a plurality of second solder components to obtain a plurality of corresponding ceramic-solder doped interface models.

[0101] In the embodiment of the present application, the second solder component is a preset solder component that is different from the first solder component. The second solder component includes a plurality of doping atoms. The doping atoms are atoms that are substituted for atoms in the solder of the ceramic-solder interface model. The doping atoms represent active elements. Different doping atoms represent different active elements. The plurality of doping atoms include but are not limited to Ti atoms, Zr atoms, V atoms, Hf atoms, etc. The ceramic-solder doping interface model corresponds to the second solder component, and each ceramic-solder doping interface model corresponds to a second solder component. The ceramic-solder interface model constructed in step S103 is structurally optimized to obtain an optimized ceramic-solder interface model, and the optimized ceramic-solder interface model is substitutionally doped based on the plurality of second solder components to obtain the corresponding plurality of ceramic-solder doping interface models after substitutional doping for subsequent processing.

[0102] Optionally, based on at least one second solder component, doping atoms are used to perform substitutional doping on the solder atoms in the ceramic-solder interface model to obtain a ceramic-solder doped interface model after substitutional doping. For example, if the solder is an Ag-based solder, based on the second solder component, Ti atoms, Zr atoms, V atoms, or Hf atoms are used to perform substitutional doping on some Ag atoms in the solder in the ceramic-solder interface model to obtain a ceramic-solder doped interface model, such as Figure 3 As shown, in which figure a represents the undoped ceramic-solder interface model, and in the figure b, c, d, and e represent the ceramic-solder doped interface models doped with Ti atoms, Zr atoms, V atoms, and Hf atoms, respectively.

[0103] S105 , comparing the interface behaviors of the ceramic-solder interface model and the ceramic-solder doping interface model in multiple dimensions, and determining a target solder that meets preset screening conditions based on the comparison results.

[0104] In the embodiment of the present application, the comparison results characterize the bonding strength and electronic structure of the ceramic-solder interface model and the ceramic-solder doping interface model. The interface behavior of the ceramic-solder doping interface model obtained in step S104 and the ceramic-solder interface model obtained in step S103 are compared in multiple dimensions to obtain comparison results in multiple dimensions. The target solder that meets the preset screening conditions is determined based on the comparison results. The multiple dimensions include interfacial adhesion work, charge density, differential charge density, state density, and Mulliken population analysis (Mulliken population analysis) number.

[0105] It should be noted that the interfacial adhesion work is calculated using the following formula:

[0106] W ad =(E X +E y -E interface ) / A interface

[0107] Among them, W ad is the interfacial adhesion work; E X E y For separate A and B layer energies; E interface is the total energy of the interface structure; A interface is the interface area.

[0108] For example, if Figure 4 As shown in the figure, the calculation results of the interface adhesion work of the undoped ceramic-solder interface model and the ceramic-solder doped interface model doped with different atoms (Ti, Zr, V, Hf atoms) are shown. It can be seen that the interface adhesion work of the interface doped with active elements (i.e., doped atoms) is improved compared with the undoped interface, which shows that doping with active elements can promote the bonding of the Ag / Al2O3 interface, and the Ti element (i.e., Ti atom) has the best effect in enhancing the interface bonding. After doping with two Ti atoms, the interface adhesion work increases from 7.79 J / m 2 Increased to 9.22 J / m 2 , while the Hf element has the smallest enhancement effect of only 8.25J / m 2 , which reflects that the activity of the four elements is: Ti>V>Zr>Hf. This is the comparison result of the interface adhesion work of the ceramic-solder interface model and the ceramic-solder doped interface model.

[0109] For example, Figure 5As shown in the figure, the charge density diagram of the ceramic-solder doped interface model doped with different atoms (Ti, Zr, V, Hf atoms) is shown. It can be seen that the charge density between all active elements and O atoms is much higher than the charge density between Ag atoms and O atoms, indicating that the binding tendency of active elements and O atoms is much higher than that of Ag elements, and the bond strength of the formed chemical bond is also much stronger than that of Ag-O bonds. This is also one of the reasons why the adhesion work of the interface doped with active elements is higher than that of the undoped interface. The charge density of active elements Ti-O is Zr-O VO is Hf-O From the charge density in the figure, Ti and V are more active than Zr and H, and the chemical bonds formed are also stronger. This is the comparison result of the charge density of the ceramic-solder interface model and the ceramic-solder doping interface model.

[0110] Continuing, for example, Figure 6 As shown in the figure, the differential charge density diagram of the ceramic-solder doping interface model doped with different atoms (Ti, Zr, V, Hf atoms) is shown. It can be seen that the blue around the active elements is heavier and faces the O atoms, which means that the active elements lose electrons and are combined with the surrounding O elements surrounded by red through electrostatic attraction. It is worth noting that the heaviest blue is around Ti and V, which means that the bond strength of Ti-O and VO bonds is stronger. This is the comparison result of the differential charge density of the ceramic-solder interface model and the ceramic-solder doping interface model.

[0111] Optionally, the target doping atom that meets the preset screening conditions is determined based on the comparison results; the solder component corresponding to the target doping atom is the target solder component, and the corresponding target solder is determined based on the target solder component. The preset screening conditions are the screening conditions for the comparison results, the target doping atom is the optimal atom for substitutional doping of the solder atoms in the ceramic-solder interface model, and the target solder component is the optimal solder component corresponding to the target doping atom. For example, Figure 4 As shown in the figure, according to the comparison results of the interface adhesion work, it is determined that Ti>V>Zr>Hf, then the Ti atom is determined to be the best doping atom, that is, the target doping atom, and the solder component corresponding to the Ti atom is the best solder component, that is, the target solder component, that is, the solder component with the most Ti atoms is the target solder component, and the corresponding Ag-based solder is determined based on the target solder component.

[0112] The embodiment of the present application provides a method for predicting the behavior of a high-nitrogen non-magnetic steel / ceramic heterogeneous brazing interface, which obtains the brazing material crystal model parameters corresponding to the base brazing material and the ceramic crystal model parameters corresponding to the alumina, constructs a brazing material crystal model based on the brazing material crystal model parameters, and constructs a ceramic crystal model based on the ceramic crystal model parameters, determines the cutting surfaces corresponding to the ceramic crystal model and the brazing material crystal model, respectively, and cuts the ceramic crystal model and the brazing material crystal model based on the cutting surfaces to obtain a ceramic surface model and a brazing material surface model after cutting, performs a convergence test on the atomic layers of the surfaces of the ceramic surface model and the brazing material surface model after cutting, and determines the first A target ceramic surface model with a target atomic layer thickness and a target solder surface model with a second target atomic layer thickness are obtained, and a ceramic-solder interface model is constructed based on the target ceramic surface model and the target solder surface model. The ceramic-solder interface model is structurally optimized to obtain an optimized ceramic-solder interface model, and the optimized ceramic-solder interface model is substitutionally doped based on a plurality of second solder components to obtain a corresponding plurality of ceramic-solder doped interface models. The interface behaviors of the ceramic-solder interface model and the ceramic-solder doped interface model are compared in multiple dimensions, and the target solder that meets the preset screening conditions is determined based on the comparison results. The high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface behavior prediction method of the present application obtains a ceramic surface model and a brazing surface model by cutting a ceramic crystal model and a brazing material crystal model constructed by crystal model parameters based on a cutting surface, performs a convergence test to obtain a target ceramic surface model and a target brazing material surface model to construct a ceramic-brazing material interface model, and performs substitutional doping on the ceramic-brazing material interface model to obtain a ceramic-brazing material doping interface model. Finally, the interface behaviors of the ceramic-brazing material interface model and the ceramic-brazing material doping interface model are compared to determine the target brazing material. There is no need to conduct various experiments and tests such as brazing experiments, phase characterization and mechanical property testing. By constructing an interface model to compare the interface behaviors, the brazing interface behavior of different brazing material components can be predicted, and the brazing material components can be precisely controlled according to the comparison results. At the same time, it is simple and feasible, reduces the consumption of manpower and material resources, shortens the research and development cycle of brazing materials, and improves the research and development efficiency of brazing materials.

[0113] Further, such as Figure 7 As shown, the convergence test includes a surface energy convergence test and an atomic layer spacing convergence test; step S103 in the above embodiment, "performing a convergence test on the atomic layers of the surfaces of the cut ceramic surface model and the solder surface model, and determining a target ceramic surface model with a first target atomic layer thickness and a target solder surface model with a second target atomic layer thickness according to the convergence test results", can specifically include the following steps:

[0114] S701, performing a surface energy convergence test on the cut ceramic surface model based on a preset surface energy convergence formula, and / or performing an atomic layer spacing convergence test on the cut solder surface model based on a preset atomic layer spacing convergence formula.

[0115] In an embodiment of the present application, the surface energy convergence formula is the preset surface energy convergence formula for calculation in the surface energy convergence test, the atomic layer spacing convergence formula is the preset atomic layer spacing convergence formula for calculation in the atomic layer spacing convergence test, the convergence test result is the result of the convergence test on the atomic layer of the surface, and a surface energy convergence test is performed on the cut ceramic surface model based on the surface energy convergence formula, and / or an atomic layer spacing convergence test is performed on the cut solder surface model based on the atomic layer spacing convergence formula to obtain the convergence test result for subsequent processing.

[0116] S702, in response to the surface convergence of the ceramic surface model when the atomic layer thickness of the surface is the first target atomic layer thickness, and the surface convergence of the solder surface model when the atomic layer thickness of the surface is the second target atomic layer thickness, the ceramic surface model of the first target atomic layer thickness is determined to be the target ceramic surface model, and the solder surface model of the first target atomic layer thickness is determined to be the target solder surface model.

[0117] In an embodiment of the present application, according to the convergence test results of step S701, it can be determined that the surface converges of the ceramic surface model when the surface atomic layer thickness is the first target atomic layer thickness, and the surface converges of the solder surface model when the surface atomic layer thickness is the second target atomic layer thickness. At this time, the ceramic surface model of the first target atomic layer thickness is determined to be the target ceramic surface model, and the solder surface model of the first target atomic layer thickness is the target solder surface model.

[0118] Among them, the surface energy convergence formula is:

[0119]

[0120] Among them, γ surf is the surface energy, that is, the free energy or excess energy per unit area of ​​the surface, E bulk and E slab Corresponding to the total energy of the single cell and surface model, 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.

[0121] The convergence formula of atomic layer spacing is:

[0122]

[0123] Where Δd represents the distance between atomic layers, and dij They represent the distances between the i-th layer and the j-th layer before and after relaxation of the surface model, respectively.

[0124] For example, the surface energy of the ceramic surface model is calculated using the surface energy convergence formula to perform a convergence test on the surface atomic layer thickness. According to the convergence test results, when the atomic layer thickness is 11 layers, the Al2O3 surface converges, that is, the ceramic surface model converges; when the atomic layer thickness is 7 layers, the Ag surface converges, that is, the solder surface model converges. At this time, the first target atomic layer thickness is 11, and the second target atomic layer thickness is 7. The 11-layer Al2O3 surface model, that is, the target ceramic surface model, and the 7-layer Ag surface model, that is, the target solder surface model, are selected to establish an alumina / solder interface model, that is, a ceramic-solder interface model.

[0125] Further, such as Figure 8 As shown, before comparing the interface behaviors of the ceramic-solder interface model and the ceramic-solder doping interface model in multiple dimensions, the high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface behavior prediction method of the embodiment of the present application may further include the following steps:

[0126] S801, determining a first optimization parameter based on properties of ceramics and basic solder.

[0127] In the embodiment of the present application, the first optimization parameters include at least functional, pseudopotential, K-point grid, cutoff energy, maximum stress and maximum displacement; wherein the functional is GGA of PBE, the pseudopotential is ultrasoft pseudopotential, the K-point grid is 4×4×1, the cutoff energy is 517eV, the maximum stress is 0.05GPa, and the maximum displacement is The first optimization parameter is determined based on the properties of the ceramic and the basic solder. For example, the first optimization parameter is determined based on the material properties of Al2O3 and Ag-based solder.

[0128] S802 , structurally optimizing the ceramic-solder interface model and the ceramic-solder doping interface model based on the first optimization parameter to obtain the structurally optimized ceramic-solder interface model and the ceramic-solder doping interface model.

[0129] In an embodiment of the present application, the ceramic-solder interface model and the ceramic-solder doping interface model are structurally optimized based on the first optimization parameter determined in step S801 to obtain the structurally optimized ceramic-solder interface model and the ceramic-solder doping interface model.

[0130] Figure 9 Schematic diagram of the structure of the high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface behavior prediction device provided in the embodiment of the present application. Figure 9 As shown, the high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface behavior prediction device 900 of the embodiment of the present application may specifically include:

[0131] The construction module 901 is used to obtain the solder crystal model parameters corresponding to the basic solder and the ceramic crystal model parameters corresponding to alumina, and to construct a solder crystal model based on the solder crystal model parameters and a ceramic crystal model based on the ceramic crystal model parameters.

[0132] The cutting module 902 is used to determine the cutting surfaces corresponding to the ceramic crystal model and the solder crystal model, and cut the ceramic crystal model and the solder crystal model based on the cutting surfaces to obtain the cut ceramic surface model and the solder surface model.

[0133] Testing module 903 is used to perform convergence testing on the atomic layers of the surfaces of the cut ceramic surface model and the solder surface model, determine the target ceramic surface model of the first target atomic layer thickness and the target solder surface model of the second target atomic layer thickness based on the convergence test results, and construct a ceramic-solder interface model based on the target ceramic surface model and the target solder surface model; wherein the ceramic-solder interface model corresponds to the first solder component.

[0134] The doping module 904 is used to structurally optimize the ceramic-solder interface model to obtain an optimized ceramic-solder interface model, and to perform substitutional doping on the optimized ceramic-solder interface model based on a plurality of second solder components to obtain a corresponding plurality of ceramic-solder doped interface models; wherein the ceramic-solder doped interface model corresponds to the second solder component; and the second solder component includes a plurality of doping atoms.

[0135] The comparison module 905 is used to compare the interface behaviors of the ceramic-solder interface model and the ceramic-solder doping interface model in multiple dimensions, and determine the target solder that meets the preset screening conditions based on the comparison results.

[0136] In a possible embodiment, the solder crystal model parameters include: a hexagonal close-packed structure, a space group of R-3C, a close-packed plane of (0001), α=90°;

[0137] The parameters of the ceramic crystal model include: the structure is face-centered cubic structure, the space group is FM-3M, the close-packed plane is (111) crystal plane, α=90°.

[0138] In one possible implementation, the convergence test includes a surface energy convergence test and an atomic layer spacing convergence test; the test module is specifically used to:

[0139] Performing a surface energy convergence test on the cut ceramic surface model based on a preset surface energy convergence formula, and / or performing an atomic layer spacing convergence test on the cut solder surface model based on a preset atomic layer spacing convergence formula;

[0140] In response to the surface convergence of the ceramic surface model when the atomic layer thickness of the surface is the first target atomic layer thickness, and the surface convergence of the solder surface model when the atomic layer thickness of the surface is the second target atomic layer thickness, the ceramic surface model of the first target atomic layer thickness is determined to be the target ceramic surface model, and the solder surface model of the first target atomic layer thickness is determined to be the target solder surface model.

[0141] In one possible implementation, the surface energy convergence formula is:

[0142]

[0143] Among them, E bulk and E slab Corresponding to the total energy of the single cell and surface model, N bulk and N slab 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;

[0144] and / or,

[0145] The convergence formula of atomic layer spacing is:

[0146]

[0147] in, and d ij They represent the distances between the i-th layer and the j-th layer before and after relaxation of the surface model, respectively.

[0148] In one possible embodiment, the high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface behavior prediction device further includes:

[0149] A determination module is used to determine the first optimization parameters based on the properties of the ceramic and the basic solder before comparing the interface behaviors of the ceramic-solder interface model and the ceramic-solder doping interface model in multiple dimensions; the first optimization parameters include at least a functional, a pseudopotential, a K-point grid, a cutoff energy, a maximum stress and a maximum displacement; wherein the functional is GGA of PBE, the pseudopotential is an ultrasoft pseudopotential, the K-point grid is 4×4×1, the cutoff energy is 517eV, the maximum stress is 0.05GPa, and the maximum displacement is

[0150] The optimization module is used to perform structural optimization on the ceramic-solder interface model and the ceramic-solder doping interface model based on the first optimization parameter to obtain the structurally optimized ceramic-solder interface model and the ceramic-solder doping interface model.

[0151] In one possible implementation, the comparison module is specifically configured to:

[0152] Determine the target doping atoms that meet the preset screening conditions based on the comparison results;

[0153] The solder component corresponding to the target doping atom is defined as a target solder component, and the corresponding target solder is determined based on the target solder component.

[0154] In one possible embodiment, the multiple dimensions include interfacial adhesion work, charge density, differential charge density, density of states, and Mullikan population analysis layout number, and the interfacial adhesion work is calculated by the following calculation formula:

[0155] W ad =(E X +E y -E interface ) / A interface

[0156] Among them, W ad is the interfacial adhesion work; E X E y For separate A and B layer energies; E interface is the total energy of the interface structure; A interface is the interface area.

[0157] The high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface behavior prediction device provided in the embodiment of the present application obtains the brazing material crystal model parameters corresponding to the basic brazing material and the ceramic crystal model parameters corresponding to the alumina, constructs a brazing material crystal model based on the brazing material crystal model parameters and constructs a ceramic crystal model based on the ceramic crystal model parameters, determines the cutting surfaces corresponding to the ceramic crystal model and the brazing material crystal model respectively, and cuts the ceramic crystal model and the brazing material crystal model based on the cutting surfaces to obtain the ceramic surface model and the brazing material surface model after cutting, performs a convergence test on the atomic layers of the surfaces of the ceramic surface model and the brazing material surface model after cutting, and determines the first A target ceramic surface model with a target atomic layer thickness and a target solder surface model with a second target atomic layer thickness are obtained, and a ceramic-solder interface model is constructed based on the target ceramic surface model and the target solder surface model. The ceramic-solder interface model is structurally optimized to obtain an optimized ceramic-solder interface model, and the optimized ceramic-solder interface model is substitutionally doped based on a plurality of second solder components to obtain a corresponding plurality of ceramic-solder doped interface models. The interface behaviors of the ceramic-solder interface model and the ceramic-solder doped interface model are compared in multiple dimensions, and the target solder that meets the preset screening conditions is determined based on the comparison results. The high-nitrogen non-magnetic steel / ceramic heterogeneous brazing interface behavior prediction device of the present application obtains a ceramic surface model and a brazing surface model by cutting the ceramic crystal model and the brazing material crystal model constructed by the crystal model parameters based on the cutting surface, performs a convergence test to obtain the target ceramic surface model and the target brazing material surface model to construct a ceramic-brazing material interface model, and performs substitutional doping on the ceramic-brazing material interface model to obtain a ceramic-brazing material doping interface model. Finally, the interface behaviors of the ceramic-brazing material interface model and the ceramic-brazing material doping interface model are compared to determine the target brazing material. There is no need to conduct various experiments and tests such as brazing experiments, phase characterization and mechanical property testing. By constructing an interface model to compare the interface behaviors, the brazing interface behavior of different brazing material components can be predicted, and the brazing material components can be accurately controlled according to the comparison results. At the same time, it is simple and feasible, reduces the consumption of manpower and material resources, shortens the research and development cycle of brazing materials, and improves the research and development efficiency of brazing materials.

[0158] like Figure 10 As shown, an electronic device 1000 provided in an embodiment of the present application includes: a processor 1001, a memory 1002 and a bus, wherein the memory 1002 stores machine-readable instructions executable by the processor 1001. When the electronic device is running, the processor 1001 communicates with the memory 1002 through the bus, and the processor 1001 executes the machine-readable instructions to perform the steps of the above-mentioned high-nitrogen non-magnetic steel / ceramic heterogeneous brazing interface behavior prediction method.

[0159] Specifically, the above-mentioned memory 1002 and processor 1001 can be general-purpose memory and processor, which are not specifically limited here. When the processor 1001 runs the computer program stored in the memory 1002, it can execute the above-mentioned high-nitrogen non-magnetic steel / ceramic heterogeneous brazing interface behavior prediction method.

[0160] Corresponding to the above-mentioned high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface behavior prediction method, an embodiment of the present application also provides a computer-readable storage medium, on which a computer program is stored. When the computer program is run by a processor, the steps of the above-mentioned high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface behavior prediction method are executed.

[0161] 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.

[0162] 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.

[0163] 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.

[0164] 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, server, or network device, etc.) to execute all or part of the steps of the deployment 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.

[0165] 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 behavior of high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface, characterized in that: The method comprises: Acquire solder crystal model parameters corresponding to the base solder and ceramic crystal model parameters corresponding to alumina, construct a solder crystal model based on the solder crystal model parameters, and construct a ceramic crystal model based on the ceramic crystal model parameters; Determining cutting surfaces corresponding to the ceramic crystal model and the solder crystal model, respectively, and cutting the ceramic crystal model and the solder crystal model based on the cutting surfaces to obtain a cut ceramic surface model and a cut solder surface model; Performing a convergence test on the atomic layers of the surfaces of the cut ceramic surface model and the solder surface model, determining a target ceramic surface model of a first target atomic layer thickness and a target solder surface model of a second target atomic layer thickness based on the convergence test results, and constructing a ceramic-solder interface model based on the target ceramic surface model and the target solder surface model; wherein the ceramic-solder interface model corresponds to the first solder component; Structural optimization is performed on the ceramic-solder interface model to obtain an optimized ceramic-solder interface model, and substitutional doping is performed on the optimized ceramic-solder interface model based on a plurality of second solder components to obtain corresponding plurality of ceramic-solder doped interface models; wherein the ceramic-solder doped interface model corresponds to the second solder component; and the second solder component includes a plurality of doping atoms; The interface behaviors of the ceramic-solder interface model and the ceramic-solder doping interface model are compared in multiple dimensions, and a target solder meeting the preset screening conditions is determined based on the comparison results.

2. The method according to claim 1, characterized in that The solder crystal model parameters include: the structure is a hexagonal close-packed structure, the space group is R-3C, the close-packed plane is the (0001) crystal plane, α=90°; The ceramic crystal model parameters include: the structure is a face-centered cubic structure, the space group is FM-3M, the close-packed plane is a (111) crystal plane, α=90°.

3. The method according to claim 1, characterized in that The convergence test includes a surface energy convergence test and an atomic layer spacing convergence test; the convergence test is performed on the atomic layers of the surfaces of the cut ceramic surface model and the solder surface model, and a target ceramic surface model with a first target atomic layer thickness and a target solder surface model with a second target atomic layer thickness are determined according to the convergence test results, including: Performing a surface energy convergence test on the ceramic surface model after cutting based on a preset surface energy convergence formula, and / or performing an atomic layer spacing convergence test on the solder surface model after cutting based on a preset atomic layer spacing convergence formula; In response to the surface convergence of the ceramic surface model when the atomic layer thickness of the surface is the first target atomic layer thickness, and the surface convergence of the solder surface model when the atomic layer thickness of the surface is the second target atomic layer thickness, the ceramic surface model of the first target atomic layer thickness is determined to be the target ceramic surface model, and the solder surface model of the first target atomic layer thickness is determined to be the target solder surface model.

4. The method according to claim 3, characterized in that The surface energy convergence formula is: Among them, E bulk and E slab Corresponding to the total energy of the single cell and surface model, N bulk and N slab 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; and / or, The atomic layer spacing convergence formula is: in, and d ij They represent the distances between the i-th layer and the j-th layer before and after relaxation of the surface model, respectively.

5. The method according to claim 1, wherein Before comparing the interface behaviors of the ceramic-solder interface model and the ceramic-solder doping interface model in multiple dimensions, the method further includes: The first optimization parameters are determined based on the properties of the ceramic and the base solder; the first optimization parameters include at least a functional, a pseudopotential, a K-point grid, a cutoff energy, a maximum stress, and a maximum displacement; wherein the functional is GGA of PBE, the pseudopotential is an ultrasoft pseudopotential, the K-point grid is 4×4×1, the cutoff energy is 517 eV, the maximum stress is 0.05 GPa, and the maximum displacement is The ceramic-solder interface model and the ceramic-solder doping interface model are structurally optimized based on the first optimization parameters to obtain the structurally optimized ceramic-solder interface model and the ceramic-solder doping interface model.

6. The method according to claim 1, characterized in that Determining the target solder that meets the preset screening conditions based on the comparison results includes: Determining target doping atoms that meet preset screening conditions based on the comparison results; The solder component corresponding to the target doping atom is defined as a target solder component, and a corresponding target solder is determined based on the target solder component.

7. The method according to claim 1, characterized in that The multiple dimensions include interfacial adhesion work, charge density, differential charge density, state density and Mullikan population analysis layout number. The interfacial adhesion work is calculated by the following calculation formula: W ad =(E X +E y -HAVE BEEN interface ) / A interface Among them, W ad is the interfacial adhesion work; E X E y For separate A and B layer energies; E interface is the total energy of the interface structure; A interface is the interface area.

8. A device for predicting the behavior of high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface, characterized in that: The device comprises: A construction module, configured to obtain solder crystal model parameters corresponding to a base solder and ceramic crystal model parameters corresponding to alumina, construct a solder crystal model based on the solder crystal model parameters, and construct a ceramic crystal model based on the ceramic crystal model parameters; a cutting module, configured to determine cutting surfaces corresponding to the ceramic crystal model and the solder crystal model, respectively, and cut the ceramic crystal model and the solder crystal model based on the cutting surfaces to obtain a cut ceramic surface model and a cut solder surface model; a testing module for performing a convergence test on the atomic layers of the surfaces of the cut ceramic surface model and the solder surface model, determining a target ceramic surface model of a first target atomic layer thickness and a target solder surface model of a second target atomic layer thickness based on the convergence test results, and constructing a ceramic-solder interface model based on the target ceramic surface model and the target solder surface model; wherein the ceramic-solder interface model corresponds to the first solder component; a doping module for performing structural optimization on the ceramic-solder interface model to obtain the optimized ceramic-solder interface model, and performing substitutional doping on the optimized ceramic-solder interface model based on a plurality of second solder components to obtain a plurality of corresponding ceramic-solder doped interface models; wherein the ceramic-solder doped interface model corresponds to the second solder component; and the second solder component includes a plurality of doping atoms; The comparison module is used to compare the interface behaviors of the ceramic-solder interface model and the ceramic-solder doping interface model in multiple dimensions, and determine the target solder that meets the preset screening conditions based on the comparison results.

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. When the electronic device is running, the processor and the memory communicate via the bus. When the machine-readable instructions are executed by the processor, the steps of the high-nitrogen non-magnetic steel / ceramic heterogeneous brazing interface behavior prediction method according to any one of claims 1 to 7 are performed.

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 behavior of a high nitrogen non-magnetic steel / ceramic heterogeneous brazing interface as claimed in any one of claims 1 to 7.

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