A high-throughput computational method for predicting interface properties of tungsten-molybdenum alloy joints

Abstract

The invention discloses a high-throughput calculation method for predicting the performance of the tungsten-molybdenum alloy connection interface, comprising the following steps: constructing tungsten, molybdenum and nickel-based solder crystal models respectively, optimizing; segmenting and testing them with different crystal face indices to obtain a stable crystal model; constructing interface models of different positions and interface spacings and performing high-throughput calculations on them to calculate the clean interface with the best bonding performance; doping the clean interface with different elements and calculating the charge density, differential charge density and state density data of the clean interface and the doped interface respectively, comparing and analyzing the data of the clean interface and the doped interface, and predicting the doping elements on the mechanical properties of the tungsten / molybdenum alloy connection interface. The invention discloses the interface behavior mechanism of nickel-based solder brazing tungsten alloy / molybdenum alloy from the atomic scale, combined with the bonding information between atoms, and predicts the interface bonding performance through high-throughput calculation. It belongs to the technical field of testing or analyzing materials by measuring the chemical or physical properties of materials.

Description

Technical Field

[0001] The invention relates to the technical field of brazing, and in particular to a high-throughput calculation method for predicting the performance of a tungsten-molybdenum alloy connection interface. Background Art

[0002] Molybdenum alloys have unique properties such as excellent creep strength, high temperature stiffness, high corrosion resistance, good thermal conductivity and electrical conductivity. Tungsten and its alloys have excellent properties such as high melting point, high hardness, strong thermal stability, good corrosion resistance, strong electron emission ability and high absorption capacity. They are ultra-high temperature structural materials that can be used at 2000℃. Typical applications include solid rocket engine nozzles and first wall materials in nuclear fusion reactors. Effectively connecting tungsten alloys with molybdenum alloys is the key to continuously promoting the development of rocket nozzles and nuclear fuel rod groups, and expanding the application of refractory alloys in aerospace and other fields.

[0003] However, due to the large differences in the physical and chemical properties of the two materials, it is very difficult to connect them: First, the IMC of W generated by welding increases the brittleness of the joint and reduces the strength of the joint; second, W is severely oxidized at high temperatures, increasing low-temperature brittleness; third, the composition and components of tungsten alloy / molybdenum alloy welding materials are difficult to determine, and the bonding mechanism is difficult to study. How to quickly and efficiently predict and achieve high-quality and high-reliability tungsten alloy / molybdenum alloy heterogeneous connections is one of the difficulties in the field of refractory alloy dissimilar connections. Therefore, using the first principles to perform high-throughput calculations of the bonding interface bonding strength and electronic structure is of great significance for the research on tungsten alloy / molybdenum alloy heterogeneous connections.

[0004] In view of the above shortcomings of tungsten / molybdenum and its alloy vacuum welding, many scholars have optimized its connection methods in recent years. For example, "A method for connecting tungsten alloy and molybdenum alloy" (application number 201610599471.8) provides an ultra-thin copper intermediate layer and a method for low-temperature and high-strength connection of tungsten alloy and molybdenum alloy through electric field activated sintering connection technology. However, this method is relatively complicated in technology and the process is cumbersome, and it cannot be used on a large scale in engineering. "A local vacuum laser welding method for tungsten / molybdenum and its alloy components" (application number 202111251344.6) simplifies the welding equipment by replacing the overall equipment vacuum with the local vacuum of welding, and achieves the effect of simplification of equipment and welding effect. However, the current simplification of experiments alone cannot improve the cumbersome problem of tungsten / molybdenum connection from the source. Summary of the invention

[0005] In order to solve the above technical problems, the present invention provides a high-throughput calculation method for predicting the interface performance of tungsten-molybdenum alloy connections, which solves the technical problem in the prior art that high-quality and high-reliability tungsten alloy / molybdenum alloy heterogeneous connections cannot be quickly and efficiently predicted and designed. The present invention is suitable for guiding the design of brazing filler metals in tungsten alloy / molybdenum alloy heterogeneous brazing.

[0006] The object of the present invention is achieved in the following manner:

[0007] A high-throughput calculation method for predicting the performance of a tungsten-molybdenum alloy connection interface comprises the following steps:

[0008] Step S1, using Materials Studio software to construct crystal models of tungsten, molybdenum and nickel-based brazing materials respectively, and perform geometric optimization on the crystal models;

[0009] Step S2, using different crystal plane indices to segment the crystal models of tungsten, molybdenum and nickel-based solders, and perform a Z-axis atomic layer number convergence test to obtain a stable crystal model. Different crystal plane indices may include (100), (110), (111), (0001), etc. Among them, different segmentation methods are tried multiple times to construct an interface model with a lower mismatch, so that the interface model is more consistent with the real solder / parent material interface, and the calculation method is more accurate;

[0010] Step S3, using the three stable crystal models of tungsten, molybdenum and nickel-based solders to construct interface models of different positions and interface spacings and perform high-throughput calculations on the interface models, and using the adhesion work calculation formula to calculate the clean interface with the best bonding performance;

[0011] The calculation formula of adhesion work is as follows:

[0012]

[0013] Among them, when E A is the total energy of the tungsten surface crystal structure model, E B is the total energy of the crystal structure model of the nickel-based solder surface, E A / B W / TiNi 3 Clean interface model energy, A is W / TiNi 3 Clean interface model cross-sectional area; when E A is the total energy of the molybdenum surface crystal structure model, E B is the total energy of the crystal structure model of the nickel-based solder surface, E A / B for Mo / TiNi 3 Clean interface model energy, A is Mo / TiNi 3 Clean interface model cross-sectional area;

[0014] Step S4, using different elements to dope the clean interface with the best bonding performance in step S3 and respectively calculating the charge density, differential charge density and state density data of the clean interface and the doped interface, comparing and analyzing the data of the clean interface and the doped interface, and predicting the effect of the doping elements on the mechanical properties of the tungsten / molybdenum alloy connection interface;

[0015] The different elements are any one or more of doped Zr, Cr, V, Al, Cu, Fe, Co, Mn, Nb, and Mo elements.

[0016] In the above high-throughput calculation method for predicting the interface performance of tungsten-molybdenum alloy connection, the tungsten and molybdenum crystal models in step S1 are established based on the Material project database; the nickel-based solder is based on the eutectic phase TiNi selected from the "cluster + connected atomic model" theory. 3 The established nickel-based solder model has a composition range including any one or more of Zr, Cr, V, Al, Cu, Fe, Co, Mn, Nb, and Mo elements.

[0017] In the high-throughput calculation method for predicting the interface performance of tungsten-molybdenum alloy, the geometric optimization of the crystal model in step S1 is specifically as follows: the Brillouin zone is summed using a 3×3×3 k-grid point, the plane wave cutoff energy is selected as 500 eV, and the convergence standard of the system energy is 1×10 -7 eV / atom, internal stress less than 0.02GPa, displacement less than 2×10 -3 Å, all structural optimizations were calculated using the CASTEP software package.

[0018] In the high-throughput calculation method for predicting the interface performance of tungsten-molybdenum alloy connection, the convergence test in step S2 is specifically as follows: the Brillouin zone is summed using a 6×6×1 k grid point, the plane wave cutoff energy is selected as 450 eV, and the convergence standard of the system energy is 1×10 -6 eV / atom, internal stress less than 0.05GPa, displacement less than 2×10 -3 Å.

[0019] The high-throughput calculation method for predicting the properties of the tungsten-molybdenum alloy connection interface, in step S3, when E A When the total energy of the tungsten surface crystal structure model is 3 Interface model, when E A When the total energy of the molybdenum surface crystal structure model is Mo / TiNi 3 Interface model.

[0020] In the above-mentioned high-throughput calculation method for predicting the interface performance of tungsten-molybdenum alloy connection, the interface model construction in step S3 includes: adjusting the surface model parameters through the Redefine lattice module so that the interface model mismatch is less than 5%, and the vacuum layer thickness in the Z direction perpendicular to the plane is set to 15Å, thereby avoiding interlayer interactions introduced due to periodicity.

[0021] In the above-mentioned high-throughput calculation method for predicting the interface performance of tungsten-molybdenum alloy connection, the interface model position in step S3 includes three positions: top position, bridge position and vacancy position; the interface spacing of the interface model in step S3 includes 1.5~5.5Å.

[0022] In the high-throughput calculation method for predicting the interface performance of tungsten-molybdenum alloy connection, the high-throughput geometric optimization of the interface model in step S3 is specifically as follows: the Brillouin zone is summed using a 6×6×1 k-grid point, the plane wave cutoff energy is selected as 500 eV, and the convergence standard of the system energy is 1×10 -6 eV / atom, internal stress less than 0.05GPa, displacement less than 2×10 -3 Å.

[0023] Compared with the prior art, the present invention has the following technical effects:

[0024] (1) The calculation method proposed in the present invention can be combined with the "cluster + connecting atom model" to design the solder composition, effectively regulate the generation of harmful phases or precipitated phases at the heterogeneous connection interface, efficiently improve the mechanical properties of tungsten-molybdenum heterogeneous joints, and solve the welding problems of tungsten and molybdenum in rocket engine nozzles in the aerospace field and the first wall materials of nuclear fusion reactors in the nuclear power generation field.

[0025] (2) The present invention proposes a high-throughput calculation method for predicting the interface performance of tungsten / molybdenum alloy connections. The method can calculate the interface bonding performance at the atomic scale, perform high-throughput calculations on different interface sites and interface distances, and combine the calculation results with the atomic bonding information to select the best interface model at a faster speed, thereby guiding the design of solder for connecting tungsten / molybdenum refractory heterogeneous alloys.

[0026] (3) The calculation method proposed in the present invention can further perform high-throughput calculation and optimization of the doping interface, and analyze the interface properties of the doping elements with the help of adhesion work, charge density, differential charge density, and state density, so as to complete the prediction of the effect of the doping elements on the heterojunction interface behavior in a relatively short time.

[0027] (4) The evaluation system proposed in the present invention can be used to predict the interface performance of tungsten / molybdenum alloy connections, bypassing the long experimental cycle of traditional tungsten / molybdenum alloy connection brazing materials from design to process, brazing implementation, and then to brazing interface reaction characterization and microstructure performance evaluation, thereby guiding the design. This greatly reduces the human and material expenditures of traditional experimental methods and shortens the research and development cycle of new brazing materials.

[0028] (5) The method for predicting the tungsten / molybdenum alloy connection interface proposed in the present invention provides a reliability assessment method for the production and manufacturing of precision and complex components in the fields of aerospace, national defense, military industry, sapphire micro-windows, etc., which is helpful for the research and development and manufacturing of new materials and new products in the above-mentioned fields. BRIEF DESCRIPTION OF THE DRAWINGS

[0029] Figure 1 W, Mo and TiNi 3 Crystal model;

[0030] Figure 2 W / TiNi 3 、Mo / TiNi 3 Top interface model;

[0031] Figure 3 High-throughput calculation of interfacial adhesion work;

[0032] Figure 4 is the clean interface charge density;

[0033] Figure 5 Differential charge density for clean interface;

[0034] Figure 6 W / TiNi 3 、Mo / TiNi 3 Some atomic state density diagrams;

[0035] Figure 7 W / TiNi 3 、Mo / TiNi 3 Charge density diagram of doped Cr, Zr, and Cu atoms;

[0036] Figure 8 W / TiNi 3 、Mo / TiNi 3 Differential charge density diagram of doped Cr, Zr, and Cu atoms. DETAILED DESCRIPTION

[0037] In order to better understand the present invention, the content of the present invention is further explained below in conjunction with embodiments, but the content of the present invention is not limited to the following embodiments.

[0038] Combine the following Figure 1-8 The specific implementation method of the present invention is described in detail.

[0039] Embodiment 1:

[0040] A high-throughput calculation method for predicting the performance of a tungsten-molybdenum alloy connection interface comprises the following steps:

[0041] Step S1, using Materials Studio software to construct crystal models of tungsten, molybdenum and nickel-based brazing materials respectively, and perform geometric optimization on the crystal models;

[0042] Step S2, determine to use the crystal plane index (100) to segment the tungsten and molybdenum crystal models; use the crystal plane index (0001) to segment the nickel-based solder crystal model, and perform a Z-axis atomic layer number convergence test to obtain a stable crystal model;

[0043] Step S3, using the three stable crystal models of tungsten, molybdenum and nickel-based solders to construct interface models of different positions and interface spacings and perform high-throughput calculations on the interface models, and using the adhesion work calculation formula to calculate the clean interface with the best bonding performance;

[0044] The calculation formula of adhesion work is as follows:

[0045]

[0046] Among them, when E A is the total energy of the tungsten surface crystal structure model, E B is the total energy of the crystal structure model of the nickel-based solder surface, E A / B W / TiNi 3 Clean interface model energy, A is W / TiNi 3 Clean interface model cross-sectional area; when E A is the total energy of the molybdenum surface crystal structure model, E B is the total energy of the crystal structure model of the nickel-based solder surface, E A / B for Mo / TiNi 3 Clean interface model energy, A is Mo / TiNi 3 Clean interface model cross-sectional area;

[0047] Step S4, using different elements to dope the clean interface with the best bonding performance in step S3 and respectively calculating the charge density, differential charge density and state density data of the clean interface and the doped interface, comparing and analyzing the data of the clean interface and the doped interface, and predicting the effect of the doping elements on the mechanical properties of the tungsten / molybdenum alloy connection interface;

[0048] The different elements are any one or more of doped Zr, Cr, V, Al, Cu, Fe, Co, Mn, Nb, and Mo elements.

[0049] As a further optimization of the high-throughput calculation method for predicting the mechanical properties of the tungsten / molybdenum alloy connection interface of the present invention, the tungsten and molybdenum alloy models in step S1 are established based on the Material project database; the solder is based on the eutectic phase TiNi selected from the "cluster + connected atomic model" theory 3 The established nickel-based solder model has a composition range including any one or more of Zr, Cr, V, Al, Cu, Fe, Co, Mn, Nb, and Mo elements.

[0050] As a further optimization of the high-throughput calculation method for predicting the mechanical properties of the tungsten / molybdenum alloy connection interface of the present invention, the geometric optimization of the crystal model in step S1 is specifically as follows: the Brillouin zone is summed using a 3×3×3 k-grid point, the plane wave cutoff energy is selected as 500 eV, and the convergence standard of the system energy is 1×10 -7 eV / atom, internal stress less than 0.02GPa, displacement less than 2×10 -3 Å, all structural optimizations were calculated using the CASTEP software package.

[0051] As a further optimization of the high-throughput calculation method for predicting the mechanical properties of the tungsten / molybdenum alloy connection interface of the present invention, the convergence test in step S2 is specifically as follows: the Brillouin zone is summed using a 6×6×1 k grid point, the plane wave cutoff energy is selected as 450 eV, and the convergence standard of the system energy is 1×10 -6 eV / atom, internal stress less than 0.05GPa, displacement less than 2×10 -3 Å.

[0052] As a further optimization of the high-throughput calculation method for predicting mechanical properties of tungsten / molybdenum alloy connection interfaces of the present invention, in step S3, when E A When the total energy of the tungsten surface crystal structure model is 3 Interface model, when E A When the total energy of the molybdenum surface crystal structure model is Mo / TiNi 3 Interface model.

[0053] As a further optimization of the high-throughput calculation method for predicting the mechanical properties of the tungsten / molybdenum alloy connection interface of the present invention, the interface model construction in step S3 includes: adjusting the surface model parameters through the Redefine lattice module so that the interface model mismatch is less than 5%, and the vacuum layer thickness in the Z direction perpendicular to the plane is set to 15Å, thereby avoiding interlayer interactions introduced due to periodicity.

[0054] As a further optimization of the high-throughput calculation method for predicting the mechanical properties of the tungsten / molybdenum alloy connection interface of the present invention, the interface model position in step S3 includes three positions: top position, bridge position and vacancy position; the interface spacing of the interface model in step S3 includes 1.5~5.5Å.

[0055] As a further optimization of the high-throughput calculation method for predicting the mechanical properties of the tungsten / molybdenum alloy connection interface of the present invention, the high-throughput geometric optimization of the interface model in step S3 is specifically as follows: the Brillouin zone is summed using a 6×6×1 k-grid point, the plane wave cutoff energy is selected as 500 eV, and the convergence standard of the system energy is 1×10 -6eV / atom, internal stress less than 0.05GPa, displacement less than 2×10 -3 Å.

[0056] Embodiment 2:

[0057] The method mainly includes the following steps:

[0058] Step S1, using Materials Studio software to construct crystal models of tungsten, molybdenum and nickel-based solders, and perform geometric optimization on the crystal models; the solder is based on the eutectic phase TiNi selected from the "cluster + connected atom model" theory. 3 Established nickel-based brazing filler metal model.

[0059] The geometry optimization of the crystal model is as follows: the CASTEP software package is used to sum the Brillouin zone with a 3×3×3 k-grid point, the plane wave cutoff energy is selected as 500 eV, and the convergence criterion of the system energy is 1×10 -7 eV / atom, internal stress less than 0.02GPa, displacement less than 2×10 -3 Å.

[0060] Step S2, determine to use the crystal plane index (100) to split the tungsten and molybdenum crystal models; use the crystal plane index (0001) to split the nickel-based solder crystal model, and perform a Z-axis atomic layer number convergence test to obtain a stable 7-layer tungsten alloy, 7-layer molybdenum alloy, and 9-layer TiNi 3 Solder crystal model; the convergence test is as follows: the Brillouin zone is summed using a 6×6×1 k-grid point, the plane wave cutoff energy is selected as 450 eV, and the convergence standard of the system energy is 1×10 -6 eV / atom, internal stress less than 0.05GPa, displacement less than 2×10 -3 Å.

[0061] Step S3, using three stable crystal models to construct interface models with different positions and interface spacings and perform high-throughput calculations on the interface models, and using the adhesion work calculation formula to calculate the clean interface with the best binding performance; the positions of the interface models include top positions and empty positions.

[0062] The geometric optimization of the interface model is as follows: the Brillouin zone is summed using a 6×6×1 k-grid point, the plane wave cutoff energy is selected as 500 eV, and the convergence criterion of the system energy is 1×10 -6 eV / atom, internal stress less than 0.05GPa, displacement less than 2×10 -3 Å, and the vacuum layer thickness in the Z direction perpendicular to the plane is set to 15 Å to avoid interlayer interactions due to periodicity.

[0063] The calculation formula of adhesion work is as follows:

[0064]

[0065] Among them, when E A is the total energy of the tungsten surface crystal structure model, E B is the total energy of the crystal structure model of the nickel-based solder surface, E A / B W / TiNi 3 Clean interface model energy, A is W / TiNi 3 Clean interface model cross-sectional area; when E A is the total energy of the molybdenum surface crystal structure model, E B is the total energy of the crystal structure model of the nickel-based solder surface, E A / B for Mo / TiNi 3 Clean interface model energy, A is Mo / TiNi 3 Clean interface model cross-sectional area;

[0066] Step S4, using Cr, Zr, V, and Al elements to dope the clean interface with the best bonding performance in step S3 and calculate the charge density, differential charge density, and state density data of the clean interface and the doped interface respectively, compare and analyze the data of the clean interface and the doped interface, and predict the effect of the doping elements on the mechanical properties of the tungsten / molybdenum alloy connection interface.

[0067] Example 3

[0068] Materials studio was used to perform crystal modeling, and crystal models of tungsten, molybdenum and nickel-based brazing materials were established respectively (such as Figure 1 , a is a tungsten crystal model, b is a molybdenum crystal model, and c is a nickel-based solder crystal model), and the geometry is optimized. The specific optimization parameters are 3×3×3 k grid points to sum the Brillouin zone, the plane wave cutoff energy is selected as 500 eV, and the convergence standard of the system energy is 1×10 -7 eV / atom, internal stress less than 0.02GPa, displacement less than 2×10 -3 Å.

[0069] The crystal plane index (0 0 0 1) was selected to split the solder model, and the crystal plane index (1 0 0) was selected to split the tungsten alloy and molybdenum alloy models. To ensure that the energy of the crystal model is in a steady state, the Z-axis atomic layer number convergence test was performed on the crystal model after the splitting process, and a 9-layer TiNi 3 Atoms, 7 layers of tungsten alloy, and molybdenum alloy atoms converge.

[0070] Based on Redefine lattice, clean interface models of tungsten alloy / solder and molybdenum alloy / solder are constructed respectively (such as Figure 2 , a is a tungsten alloy / solder clean interface model, b is a molybdenum alloy solder clean interface model), and the geometric optimization calculations are performed on different sites (top sites, vacancies) and interface spacings (1.6Å, 2.1Å, 2.2Å, 2.3Å, 2.4Å, 2.5Å, 2.6Å, 3.1Å, 3.6Å, 4.1Å, 4.6Å, 5.1Å) of the clean interface model. The specific optimization parameters are: the Brillouin zone is summed using a 6×6×1 k grid point, the plane wave cutoff energy is selected as 500eV, and the convergence standard of the system energy is 1×10 -6 eV / atom, internal stress less than 0.05GPa, displacement less than 2×10 -3 Å, the vacuum layer thickness in the Z direction perpendicular to the plane is set to 15Å (e.g. Figure 2 a and b). The high-throughput calculation result of the clean interface adhesion work is that the top position and 2.2Å are the highest, which is 4.035 J / m 2 (like Figure 3 ), the interface model charge density, the differential charge density diagram (such as Figure 4 , a is the charge density diagram of tungsten crystal model, b is the charge density diagram of molybdenum crystal model, a is the differential charge density diagram of tungsten crystal model, b is the differential charge density diagram of molybdenum crystal model), state density diagrams of different atoms under the same functional conditions (such as Figure 6 , a is the state density diagram of tungsten crystal model, b is the state density diagram of molybdenum crystal model) 3 、Mo / TiNi 3 Comparative analysis of cleaning interface models:

[0071] The electron clouds of W and Ti and Ni at the W interface do not overlap significantly, but the electron clouds of Mo and Ti and Ni at the Mo interface overlap significantly, indicating a tendency to form bonds. 3 Ni and Ti in the matrix combine with each other by electrostatic interaction to form metallic bonds, which weakens the bonding tendency of the interface.

[0072] In the differential charge density diagram, blue loses charge and red gains electrons. Mo loses more electrons at the interface than W, and bonds more obviously with Ti and Ni; Ni atoms at the W interface lose more electrons and bond more obviously with Ti atoms in the matrix, weakening the bonding tendency of the interface.

[0073] W / TiNi 3 、Mo / TiNi 3 The shape of the PDOS curve of the interface atoms is different from that of the matrix atoms, and the charge is redistributed in the uniform interface region; the d orbitals of the interface W and Mo atoms have overlapping peaks with the d orbitals of the Ti atoms in the range of -5~10eV, and there are some resonance peaks, which have the properties of a covalent bond; the overlapping peaks of the interface Ti and Ni atoms with the Mo atoms are higher, the resonance is stronger, and the bonding strength with the Mo atoms is higher.

[0074] In summary, Mo / TiNi 3 The interface stability is higher, the electron cloud of Mo overlaps significantly with that of Ti and Ni, the bonding tendency is stronger, and the bonding strength is higher. The PDOS overlap peaks of Ti, Ni atoms and Mo atoms at the interface are higher, and the resonance is stronger.

[0075] In this embodiment, Cr, Zr, and Cu atoms are used to in-situ replace the Ni and Ti atoms in the first layer of the clean interface with the highest adhesion work in the solder (such as Figure 2 The red and yellow atoms in a and b are obtained by replacing the doping interface, and the geometry optimization calculation of the doping interface is performed to obtain the charge density map of the interface model and the differential charge density map (such as Figure 7 , Figure 8 ).

[0076] Combined with the clean interface analysis, Cr doping causes W and Mo at the solder interface to lose more electrons, forming stronger ionic bonds with the Cr element in the solder, and enhancing the interface bonding strength. Therefore, the addition of Cr is conducive to the interface energy bonding. At the same time, the doping of Zr and Cu atoms does not change the atomic charge density at the interface much, so Zr and Cu elements can be added to achieve the effect of reducing melting.

[0077] The present invention proposes a high-throughput calculation method for predicting the mechanical properties of the tungsten / molybdenum alloy connection interface. It can analyze the charge density, differential charge density, and state density of the interface model from the atomic scale, and reveal the interface behavior mechanism of tungsten alloy / molybdenum alloy brazing with nickel-based solder. Based on the "cluster + connecting atom" theory, high-throughput calculation is used to ultimately guide solder design and predict interface bonding performance.

[0078] The prediction method provided by the present invention has a wide range of applications, including a high-throughput calculation method for predicting the mechanical properties of the connection interface of tungsten / molybdenum alloy, but is not limited to prediction for the same solder and base material. By replacing the solder and base material models; adjusting the calculation parameter settings; and changing the doping atoms, the high-throughput calculation method for the mechanical properties of various connection interfaces in the brazing field can be expanded.

[0079] The above is only a preferred embodiment of the present invention. It should be pointed out that for those skilled in the art, several changes and improvements can be made without departing from the overall concept of the present invention, which should also be regarded as the scope of protection of the present invention.

Claims

1. A high-throughput calculation method for predicting the properties of tungsten-molybdenum alloy connection interfaces, characterized in that: The following steps are involved: Step S1, using Materials Studio software to construct crystal models of tungsten, molybdenum and nickel-based brazing materials respectively, and perform geometric optimization on the crystal models; Step S2, using different crystal plane indices to segment the crystal models of tungsten, molybdenum and nickel-based solders, and performing a Z-axis atomic layer number convergence test to obtain a stable crystal model; Step S3, using the three stable crystal models of tungsten, molybdenum and nickel-based solders to construct interface models of different positions and interface spacings and perform high-throughput calculations on the interface models, and using the adhesion work calculation formula to calculate the clean interface with the best bonding performance; The calculation formula of adhesion work is as follows: Among them, when E A is the total energy of the tungsten surface crystal structure model, E B is the total energy of the crystal structure model of the nickel-based solder surface, E A / B is the W / TiNi3 clean interface model energy, A is the W / TiNi3 clean interface model cross-sectional area; when E A is the total energy of the molybdenum surface crystal structure model, E B is the total energy of the crystal structure model of the nickel-based solder surface, E A / B is the energy of the Mo / TiNi3 clean interface model, A is the cross-sectional area of ​​the Mo / TiNi3 clean interface model; Step S4, using different elements to dope the clean interface with the best bonding performance in step S3 and respectively calculating the charge density, differential charge density and state density data of the clean interface and the doped interface, comparing and analyzing the data of the clean interface and the doped interface, and predicting the effect of the doping elements on the mechanical properties of the tungsten / molybdenum alloy connection interface; The different elements are any one or more of doped Zr, Cr, V, Al, Cu, Fe, Co, Mn, Nb, and Mo elements.

2. The high-throughput calculation method for predicting the properties of the tungsten-molybdenum alloy connection interface according to claim 1 is characterized in that: The tungsten and molybdenum crystal models in step S1 are established based on the Material project database; the nickel-based solder model is a nickel-based solder model established based on the eutectic phase TiNi3 selected from the "cluster + connected atom model" theory, and its composition range includes any one or more of Zr, Cr, V, Al, Cu, Fe, Co, Mn, Nb, and Mo elements.

3. The high-throughput calculation method for predicting the properties of the tungsten-molybdenum alloy connection interface according to claim 2 is characterized in that: The geometric optimization of the crystal model in step S1 is specifically as follows: the Brillouin zone is summed using a 3×3×3 k-grid point, the plane wave cutoff energy is selected as 500 eV, and the convergence standard of the system energy is 1×10 -7 eV / atom, internal stress less than 0.02GPa, displacement less than 2×10 -3 Å, all structural optimizations were calculated using the CASTEP software package.

4. The high-throughput calculation method for predicting the properties of the tungsten-molybdenum alloy connection interface according to claim 3 is characterized in that: The convergence test in step S2 is specifically as follows: using a 6×6×1 k-grid point to sum the Brillouin zone, selecting a plane wave cutoff energy of 450 eV, and a system energy convergence standard of 1×10 -6 eV / atom, internal stress less than 0.05GPa, displacement less than 2×10 -3 Å.

5. The high-throughput calculation method for predicting the properties of the tungsten-molybdenum alloy connection interface according to claim 4 is characterized in that: In step S3, when E A When E is the total energy of the tungsten surface crystal structure model, the interface model is the W / TiNi3 interface model. A When is the total energy of the molybdenum surface crystal structure model, the interface model is the Mo / TiNi3 interface model.

6. The high-throughput calculation method for predicting the properties of the tungsten-molybdenum alloy connection interface according to claim 1, characterized in that: The interface model construction in step S3 includes: adjusting the surface model parameters through the Redefine lattice module so that the interface model mismatch is less than 5%, and the vacuum layer thickness in the Z direction perpendicular to the plane is set to 15Å, so as to avoid interlayer interaction introduced due to periodicity.

7. The high-throughput calculation method for predicting the properties of the tungsten-molybdenum alloy connection interface according to claim 6 is characterized in that: The interface model positions in step S3 include top positions, bridge positions and vacant positions; the interface spacing of the interface model in step S3 includes 1.5-5.5Å.

8. The high-throughput calculation method for predicting the properties of the tungsten-molybdenum alloy connection interface according to claim 7, characterized in that: The high-throughput geometry optimization of the interface model in step S3 is specifically as follows: the Brillouin zone is summed using a 6×6×1 k-grid point, the plane wave cutoff energy is selected as 500 eV, and the convergence standard of the system energy is 1×10 -6 eV / atom, internal stress less than 0.05GPa, displacement less than 2×10 -3 Å.

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