Calculation method for predicting adsorption tendency of chloride ions on heterogeneous interface in steel based on first principle

Abstract

The invention provides a calculation method for predicting the adsorption tendency of chloride ions on a heterogeneous interface in steel based on a first principle, which comprises the following steps: calculating the mismatch degree of the heterogeneous interface, and carrying out surface energy convergence test on two-phase surfaces; the adhesion work and the interface energy of the heterogeneous interface models in different joint modes are calculated; carrying out convergence test on the interface spacing on the heterogeneous interface model; selecting an adsorption position with the lowest two-phase surface adsorption energy as a potential adsorption position on the heterogeneous interface; and judging the adsorption tendency of the chloride ions on the heterogeneous interface. According to the calculation method for predicting the adsorption tendency of the chloride ions on the heterogeneous interface in the steel based on the first principle, by simulating the adsorption behavior of the chloride ions on the heterogeneous interface, how the microstructures affect the starting and development of local corrosion can be deeply understood.

Description

Technical Field

[0001] The invention relates to the field of local corrosion activity of steel materials, and in particular to a calculation method for predicting the adsorption tendency of chloride ions on heterogeneous interfaces in steel based on first principles. Background Art

[0002] In modern industrial society, steel is indispensable. Steel not only forms the skeleton of modern buildings, but is also the main manufacturing material for automobiles, ships, bridges and various mechanical equipment. Corrosion is one of the biggest challenges faced by steel materials during use, especially local corrosion, which seriously affects the service life and structural safety of the material. Due to the formation of local chemical or electrochemical inhomogeneities in steel, inclusions are usually the initiation sites of local corrosion. Therefore, the detection of corrosion activity in the micro-regions of inclusions can help us deeply study and understand the local corrosion mechanism in steel, which is of great significance for improving its corrosion resistance.

[0003] The existing detection methods for steel corrosion activity are mainly to count the density, depth and distribution of corrosion pits. The detection of corrosion activity in inclusion micro-areas is mostly based on the measurement of the potential difference in the inclusion micro-areas based on the galvanic effect. The statistics of corrosion pits can only be used to evaluate the corrosion resistance of steel, and cannot be used to explain the mechanism of local corrosion. The method of measuring the potential difference in the inclusion micro-area is generally used to explore the mechanism of local corrosion and can provide a good explanation, but this method is not suitable for insulating inclusions, and some studies have also found local corrosion phenomena that are inconsistent with the galvanic effect. At present, the exact location and driving force of the initial dissolution of inclusion micro-areas are still unclear, and the study of local corrosion requires the exploration of new research ideas and methods.

[0004] Various heterogeneous interfaces are formed between inclusions and between inclusions and the steel matrix. The atoms in these interfaces are loosely arranged and easily become attack points for corrosive particles. Chloride ions are common corrosive media in many corrosive environments. They can accumulate at defects on the surface and inside of steel and initiate or aggravate the corrosion process through electrochemical reactions. The corrosion effect of chloride ions on heterogeneous interfaces is a direction worth exploring. It is necessary to invent a method to study the corrosion effect of chloride ions on heterogeneous interfaces in steel. Summary of the invention

[0005] The purpose of the present invention is to provide a computational method for predicting the adsorption tendency of chloride ions on heterogeneous interfaces in steel based on first principles. By simulating the adsorption behavior of chloride ions at heterogeneous interfaces, we can have a deeper understanding of how these microstructures affect the initiation and development of localized corrosion.

[0006] To achieve the above object, the present invention provides a calculation method for predicting the adsorption tendency of chloride ions on heterogeneous interfaces in steel based on first principles, comprising the following steps: Step 1, calculating the mismatch degree of the interface according to the crystal structure and lattice parameters of the two-phase material at the heterogeneous interface; Step 2, conducting a surface energy convergence test on the two-phase surface, and selecting a surface model with convergent surface energy and the smallest number of atomic layers to construct a heterogeneous interface model; Step 3, calculating the adhesion work and interface energy of the heterogeneous interface models of different bonding modes, and selecting the heterogeneous interface model with the largest adhesion work and the smallest interface energy; Step 4, conducting a convergence test of the interface spacing on the heterogeneous interface and selecting the heterogeneous interface model with the lowest energy; Step 5, calculate the adsorption energy of chloride ions at the top, bridge and center positions on the surfaces of the two phases, and select the adsorption position with the lowest adsorption energy as the potential adsorption position on the heterogeneous interface; Step 6: Calculate the adsorption energy of the potential adsorption position of chloride ions on the heterogeneous interface to determine the adsorption tendency of chloride ions on the heterogeneous interface.

[0007] Preferably, in step 1, the following steps are included: Step 1.1, query the crystal structure, lattice parameters and phase relationship of the two phases of the heterogeneous interface; Step 1.2: Calculate the mismatch of the heterointerface based on the crystal structure, lattice parameters and phase relationship of step 1.1, or calculate the mismatch of the heterointerface formed by the low-index crystal planes of the two phases based on the lattice parameters of step 1.1, and ensure that the mismatch of the heterointerface is less than 6%.

[0008] Preferably, in step 2, the following steps are included: Step 2.1, construct a model of a two-phase surface with symmetrical structure and minimum number of atomic layers, and calculate their surface energy; Step 2.2, gradually increase the number of atomic layers while ensuring structural symmetry, construct a two-phase surface model, and calculate their surface energies until the calculation results of the surface energy converge; Step 2.3, respectively select the two-phase surface models with convergent surface energy and the lowest number of atomic layers, and use the selected two-phase surface models to construct the interface model of the heterogeneous interface, and the interface spacing is set to the average atomic layer spacing of the two-phase surface model.

[0009] Preferably, in step 3, the following steps are included: Step 3.1, calculating the adhesion work of the heterogeneous interface model with different bonding modes; Step 3.2, calculating the interface energy of the heterogeneous interface model with different bonding modes; Step 3.3, compare the adhesion work and interface energy of the heterogeneous interface models with different bonding modes, and select the heterogeneous interface model with the largest adhesion work and the smallest interface energy for subsequent calculations.

[0010] Preferably, in step 4, the following steps are included: Step 4.1, gradually adjust the interface spacing of the heterointerface model selected in step 3.3 with an increment of 0.5 Å and a maximum increment of 2.5 Å, and calculate the total energy of the heterointerface under different interface spacings; Step 4.2, gradually adjust the interface spacing of the heterogeneous interface model selected in step 3.3 by decreasing the amount by 0.5 Å and taking 1 Å as the maximum decrease, and calculate the total energy of the heterogeneous interface model under different interface spacings; Step 4.3: Compare the total energies of the heterogeneous interface models at different interface spacings obtained in step 4.1 and step 4.2, and select the heterogeneous interface model with the lowest energy for subsequent calculations.

[0011] Preferably, in step 5, the following steps are included: Step 5.1, find out all the inequivalent top positions, bridge positions, and center positions on the outermost surface of the two-phase surface model selected in step 2.3 as the adsorption positions of chloride ions on the two-phase surface model; Step 5.2, place a chlorine atom on the adsorption position of the surface model, set the adsorption distance to 2 Å, and build the chloride ion surface adsorption model for each adsorption position in turn; Step 5.3, calculating the chloride ion adsorption energy at each adsorption position in step 5.1; Step 5.4: Compare the chloride ion adsorption energies at different adsorption positions of the two-phase surface model, select the adsorption positions with the lowest chloride ion adsorption energy in each of the two-phase surface models, and use these two adsorption positions as potential adsorption positions of chloride ions on the heterogeneous interface model.

[0012] Preferably, in step 6, the following steps are included: Step 6.1, finding all the potential adsorption positions of chloride ions on the heterogeneous interface model selected in step 5.4 that are not equivalent at the interface position of the heterogeneous interface model as the adsorption positions of chloride ions on the heterogeneous interface model; Step 6.2, place a chlorine atom at the potential chlorine ion adsorption position of the heterogeneous interface model, adjust the adsorption distance of the chlorine atom, place it at the center position of the adjacent atom, and sequentially establish the chlorine ion adsorption model for each potential adsorption position of the heterogeneous interface; Step 6.3, calculating the chloride ion adsorption energy at each adsorption position in step 6.1; Step 6.4: Analyze the adsorption energy of each adsorption position in the heterogeneous interface model. If there is an adsorption position where the adsorption energy of chloride ions is negative, it means that chloride ions are stably adsorbed on the heterogeneous interface.

[0013] A computing device for predicting the adsorption tendency of chloride ions on heterogeneous interfaces in steel based on first principles, comprising: The first calculation module is used to calculate the mismatch degree of the heterogeneous interface to ensure that the mismatch degree of the heterogeneous interface meets the conditions for forming an effective heterogeneous nucleation interface; The first test module is used to perform surface convergence test on the two-phase surface, and select the surface model with convergent surface energy and minimum atomic layer number to construct the heterogeneous interface model; The second calculation module is used to calculate the adhesion work and interface energy of the heterogeneous interface models of different bonding modes, and select the heterogeneous interface model with the largest adhesion work and the smallest interface energy for subsequent calculation; The second test module is used to test the convergence of the interface spacing of the heterogeneous interface model and select the heterogeneous interface model with the lowest energy for subsequent calculations. The adsorption position selection module is used to calculate the adsorption energy of chloride ions at the top, bridge and center positions on the two-phase surface, and select the adsorption position with the lowest adsorption energy as the potential adsorption position on the heterogeneous interface; The adsorption tendency judgment module is used to calculate the adsorption energy of the potential adsorption position of chloride ions on the heterogeneous interface and judge the adsorption tendency of chloride ions on the heterogeneous interface.

[0014] A terminal device comprises a memory, a processor and a computer program stored in the memory and executable on the processor. When the processor executes the computer program, the processor implements the steps of a calculation method for predicting the adsorption tendency of chloride ions on a heterogeneous interface in steel based on first principles.

[0015] Therefore, the present invention adopts the above-mentioned calculation method based on the first principle to predict the adsorption tendency of chloride ions on the heterogeneous interface in steel, and the technical effects are as follows: (1) The present invention provides a new calculation method that can predict the adsorption tendency of chloride ions on heterogeneous interfaces in steel, which can be used to measure the ability of heterogeneous interfaces to resist chloride ion corrosion. The method provided by the present invention can help us further understand the initiation and development of localized corrosion.

[0016] (2) The present invention is based on the first principles calculation of density functional theory and uses VASP calculation software. The calculation can be completed by only giving the crystal structure, lattice parameters and orientation relationship of the two phases of the heterogeneous interface. It is simple to operate, low cost and easy to promote. BRIEF DESCRIPTION OF THE DRAWINGS

[0017] Figure 1This is a flow chart of a calculation method for predicting the adsorption tendency of chloride ions on a heterogeneous interface in steel based on first principles of the present invention; Figure 2 Models of Al2O3(0001) surface and TiN(001) surface with different atomic layer thicknesses were established; Figure 2 (a) Model of the 3-atomic-layer Al2O3(0001) surface; Figure 2 (b) Model of the 6-atomic-layer Al2O3(0001) surface; Figure 2 (c) Model of the 9-atomic-layer Al2O3(0001) surface; Figure 2 (d) Model of the 12-atomic-layer Al2O3(0001) surface; Figure 2 (e) is the model of 3 atomic layers of TiN (001) surface; Figure 2 (f) Model of 5 atomic layers of TiN (001) surface; Figure 2 (g) is the model of 7 atomic layers TiN (001) surface; Figure 2 (h) is the model of the 9-atomic-layer TiN (001) surface; Figure 2 (i) is the model of the 11-atomic-layer TiN (001) surface; Figure 3 The Al2O3(0001) / TiN(001) interface models for two different bonding methods; Figure 3 (a) Interface model with the N atom located at the center of the interface; Figure 3 (a ， )for Figure 3 (a) Side view of the interface model shown; Figure 3 (b) Interface model with Ti atoms located at the center of the interface; Figure 3 (b ， )for Figure 3 (b) Side view of the interface model shown; Figure 4 is the total energy of the Al2O3(0001) / TiN(001) interface model with different interfacial spacings; Figure 5 is the chloride ion adsorption position on the Al2O3(0001) surface and TiN(001) surface; Figure 5 (a) is the chloride ion adsorption position on the Al2O3 (0001) surface; Figure 5 (b) Chloride ion adsorption position on TiN (001) surface; Figure 6 It is a potential chloride ion adsorption site on the Al2O3(0001) / TiN(001) interface. DETAILED DESCRIPTION

[0018] The technical solution of the present invention is further described below through the accompanying drawings and embodiments.

[0019] Unless otherwise defined, technical or scientific terms used in the present invention shall have the common meanings understood by one having ordinary skills in the field to which the present invention belongs.

[0020] Embodiment 1 like Figure 1 As shown, the present invention provides a calculation method for predicting the adsorption tendency of chloride ions on a heterogeneous interface in steel based on first principles, comprising the following steps: Step 1: Calculate the mismatch of the interface based on the crystal structure and lattice parameters of the two-phase materials Al2O3 and TiN at the heterogeneous interface to ensure that the mismatch of the heterogeneous interface is less than 6%.

[0021] Step 1.1, query the lattice parameters of the two phases at the heterogeneous interface. Al2O3 belongs to the trigonal system, the space group code is R3c, and the lattice parameters are: a = b = 4.805 Å, c = 13.116 Å; TiN belongs to the isometric system, the space group code is Fm-3m, and the lattice parameters are: a = b = c = 4.214 Å.

[0022] Step 1.2: Since the specific orientation relationship of the Al2O3 / TiN heterointerface has not been found, but it is known that the (0001) crystal plane of the nucleation substrate Al2O3 is the most stable crystal plane of Al2O3, the mismatch of the heterointerface formed by the Al2O3 (0001) crystal plane and the TiN low-index crystal plane is calculated. Table 1 shows the calculation results of the mismatch, among which the heterointerface Al2O3 (0001) / TiN (001) meets the condition that the mismatch is less than 6%.

[0023] Table 1

[0024] Step 2: Conduct a surface energy convergence test on the Al2O3 (0001) surface and the TiN (001) surface, and select the surface model with convergent surface energy and the smallest number of atomic layers to construct the heterogeneous interface model.

[0025] Step 2.1: Construct models of the Al2O3(0001) surface and the TiN(001) surface with symmetrical structures and the smallest number of atomic layers, and calculate their surface energies.

[0026] Step 2.2, gradually increase the number of atomic layers while ensuring structural symmetry, build models of the Al2O3(0001) surface and the TiN(001) surface, and calculate their surface energies until the surface energy calculation results converge. Each structural unit of the Al2O3(0001) surface model has 3 layers of atoms. To ensure structural symmetry, 3 layers of atoms are added in sequence. In the TiN(001) surface model, Ti atoms and N atoms are distributed alternately. To ensure structural symmetry, 2 layers of atoms are added in sequence. Figure 2 Tables 2 and 3 are the surface energy calculation results of the Al2O3(0001) surface model and the TiN(001) surface model with different atomic layers. When the number of atomic layers is greater than 9, the surface energy changes of the Al2O3(0001) surface and the TiN(001) surface are less than 0.005 J / m 2 , it can be considered that the surface energy calculation results of the model of these two crystal planes of 9 layers of atoms have reached convergence.

[0027] Table 2

[0028] Table 3

[0029] Step 2.3, stack the 9-layer atomic TiN (001) surface model on the 9-layer atomic Al2O3 (0001) surface model to construct the Al2O3 (0001) / TiN (001) interface model. The atomic layer spacing of the Al2O3 (0001) surface is 0.847 Å, and the atomic layer spacing of the TiN (001) surface is 2.120 Å. Take the average of the two and set the initial interface spacing of the Al2O3 (0001) / TiN (001) interface to 1.484 Å. The constructed Al2O3 (0001) / TiN (001) interface model is as follows Figure 3 As shown, there are two different ways of joining.

[0030] Step 3: Calculate the adhesion work and interface energy of the Al2O3(0001) / TiN(001) interface models with different bonding modes, and select the heterogeneous interface model with the largest adhesion work and the smallest interface energy for subsequent calculations.

[0031] Step 3.1. Calculate the adhesion work of the Al2O3(0001) / TiN(001) interface model with different bonding modes. Figure 3 The adhesion work of the two interface models (a) and (b) is -2.893 J / m 2 and -2.946 J / m 2 .

[0032] Step 3.2, calculate the interface energy of the Al2O3(0001) / TiN(001) interface model with different bonding modes. Figure 3 The interface energies of the two interface models (a) and (b) are 3.282 J / m 2 and 3.335 J / m 2 .

[0033] Step 3.3 Figure 3 The interface model shown in (a) has greater adhesion work and lower interface energy, and this interface model of bonding mode is selected for subsequent calculations.

[0034] Step 4: Perform a convergence test on the interface spacing of the Al2O3(0001) / TiN(001) interface model selected in step 3.3, and select the heterogeneous interface model with the lowest energy for subsequent calculations.

[0035] Step 4.1: Gradually adjust the interfacial spacing of the Al2O3(0001) / TiN(001) interface model selected in step 3.3 with an increment of 0.5 Å and a maximum increment of 2.5 Å, and calculate the total energy of the heterogeneous interface under different interfacial spacings.

[0036] Step 4.2: gradually adjust the interface spacing of the Al2O3(0001) / TiN(001) interface model selected in step 3.3 by decreasing the amount in units of 0.5 Å and taking 1 Å as the maximum decrease, and calculate the total energy of the heterogeneous interface model under different interface spacings.

[0037] Step 4.3: The total energy of the Al2O3(0001) / TiN(001) interface model with different interface spacings is as follows: Figure 4 As shown, the interface model with an interfacial spacing of 2.484 Å has the lowest total energy, and this model is selected for subsequent calculations.

[0038] Step 5: Calculate the adsorption energy of chloride ions at the top, bridge, and center positions of the Al2O3 (0001) surface and the TiN (001) surface, and select the adsorption position with the lowest adsorption energy as the potential adsorption position on the heterogeneous interface.

[0039] Step 5.1, find all the inequivalent top positions (T), bridge positions (B), and center positions (H) on the outermost surface of the 9-layer Al2O3 (0001) surface model and the 9-layer TiN (001) surface model as the adsorption positions of chloride ions on the two-phase surface model. Figure 5 shown.

[0040] Step 5.2: Place a chlorine atom at the adsorption position of the surface model, set the adsorption distance to 2 Å, and build the chloride ion surface adsorption model for each adsorption position in turn.

[0041] Step 5.3, calculate the chloride ion adsorption energy of each adsorption position described in step 5.1.

[0042] Step 5.4, Table 4, and Table 5 are the chloride ion adsorption energies at different adsorption positions on the Al2O3 (0001) surface and the TiN (001) surface, respectively. The chloride ion adsorption energy at the top position on the Al2O3 (0001) surface is the lowest. The chloride ion adsorption energy at the center position on the TiN (001) surface is the lowest. These two adsorption positions are selected as potential adsorption positions on the Al2O3 (0001) / TiN (001) interface.

[0043] Table 4

[0044] Table 5

[0045] Step 6: Calculate the adsorption energy of chloride ions at the potential adsorption position of the Al2O3(0001) / TiN(001) interface to determine the adsorption tendency of chloride ions on the heterogeneous interface.

[0046] Step 6.1. Find all potential adsorption sites on the Al2O3(0001) / TiN(001) interface, such as Figure 6 shown.

[0047] Step 6.2: Place a chlorine atom at the potential chloride ion adsorption position of the Al2O3(0001) / TiN(001) interface model, adjust the adsorption distance of the chlorine atom, place it at the center position of the adjacent atom, and establish the chloride ion adsorption model for each potential adsorption position of the heterogeneous interface in turn.

[0048] Step 6.3, calculate the chloride ion adsorption energy of each adsorption position described in step 6.1.

[0049] Step 6.4: The calculation results of the chloride ion adsorption energy at all potential adsorption sites on the Al2O3(0001) / TiN(001) interface are shown in Table 6. The adsorption energies of all adsorption sites are positive, indicating that chloride ions cannot be stably adsorbed on the Al2O3(0001) / TiN(001) interface.

[0050] Table 6

[0051] A computing device for predicting the adsorption tendency of chloride ions on heterogeneous interfaces in steel based on first principles, comprising: The first calculation module is used to calculate the mismatch degree of the heterogeneous interface to ensure that the mismatch degree of the heterogeneous interface meets the conditions for forming an effective heterogeneous nucleation interface; The first test module is used to perform surface convergence test on the two-phase surface, and select the surface model with convergent surface energy and minimum atomic layer number to construct the heterogeneous interface model; The second calculation module is used to calculate the adhesion work and interface energy of the heterogeneous interface models of different bonding modes, and select the heterogeneous interface model with the largest adhesion work and the smallest interface energy for subsequent calculation; The second test module is used to test the convergence of the interface spacing of the heterogeneous interface model and select the heterogeneous interface model with the lowest energy for subsequent calculations. The adsorption position selection module is used to calculate the adsorption energy of chloride ions at the top, bridge and center positions on the two-phase surface, and select the adsorption position with the lowest adsorption energy as the potential adsorption position on the heterogeneous interface; The adsorption tendency judgment module is used to calculate the adsorption energy of the potential adsorption position of chloride ions on the heterogeneous interface and judge the adsorption tendency of chloride ions on the heterogeneous interface.

[0052] The terminal device provided by the present invention includes: a processor, a memory, and a computer program stored in the memory and executable on the processor. When the processor executes the computer program, the steps in the above-mentioned method embodiments are implemented. Alternatively, when the processor executes the computer program, the functions of the modules / units in the above-mentioned device embodiments are implemented.

[0053] The computer program may be divided into one or more modules / units, and the one or more modules / units are stored in the memory and executed by the processor to accomplish the present invention.

[0054] The terminal device may be a computing device such as a desktop computer, a notebook, a PDA, a cloud server, etc. The terminal device may include, but is not limited to, a processor and a memory.

[0055] The processor can be a central processing unit (CPU), or other general-purpose processors, digital signal processors (DSP), application-specific integrated circuits (ASIC), field-programmable gate arrays (FPGA) or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components, etc.

[0056] The memory may be used to store the computer program and / or module, and the processor implements various functions of the terminal device by running or executing the computer program and / or module stored in the memory and calling the data stored in the memory.

[0057] If the module / unit integrated in the terminal device is implemented in the form of a software functional unit and sold or used as an independent product, it can be stored in a computer-readable storage medium. Based on this understanding, the present invention implements all or part of the processes in the above-mentioned embodiment method, and can also be completed by instructing the relevant hardware through a computer program. The computer program can be stored in a computer-readable storage medium. When the computer program is executed by the processor, the steps of the above-mentioned various method embodiments can be implemented. Among them, the computer program includes computer program code, and the computer program code can be in source code form, object code form, executable file or some intermediate form. The computer-readable medium may include: any entity or device capable of carrying the computer program code, recording medium, U disk, mobile hard disk, disk, optical disk, computer memory, read-only memory (ROM, Read-Only Memory), random access memory (RAM, Random Access Memory), electric carrier signal, telecommunication signal and software distribution medium. It should be noted that the content contained in the computer-readable medium can be appropriately increased or decreased according to the requirements of legislation and patent practice in the jurisdiction. For example, in some jurisdictions, according to legislation and patent practice, computer-readable media do not include electric carrier signals and telecommunication signals.

[0058] Therefore, the present invention adopts the above-mentioned calculation method based on first principles to predict the adsorption tendency of chloride ions on heterogeneous interfaces in steel. By simulating the adsorption behavior of chloride ions at heterogeneous interfaces, a deeper understanding of how these microstructures affect the initiation and development of localized corrosion can be achieved.

[0059] Finally, it should be noted that the above embodiments are only used to illustrate the technical solution of the present invention rather than to limit it. Although the present invention has been described in detail with reference to the preferred embodiments, those skilled in the art should understand that they can still modify or replace the technical solution of the present invention with equivalents, and these modifications or equivalent replacements cannot cause the modified technical solution to deviate from the spirit and scope of the technical solution of the present invention.

Claims

1. A calculation method for predicting the adsorption tendency of chloride ions on heterogeneous interfaces in steel based on first principles, characterized in that: The following steps are involved: Step 1, calculating the mismatch degree of the interface according to the crystal structure and lattice parameters of the two-phase material at the heterogeneous interface; Step 2, conducting a surface energy convergence test on the two-phase surface, and selecting a surface model with convergent surface energy and the smallest number of atomic layers to construct a heterogeneous interface model; Step 3, calculating the adhesion work and interface energy of the heterogeneous interface models of different bonding modes, and selecting the heterogeneous interface model with the largest adhesion work and the smallest interface energy; Step 4, conducting a convergence test of the interface spacing on the heterogeneous interface and selecting the heterogeneous interface model with the lowest energy; Step 5, calculate the adsorption energy of chloride ions at the top, bridge and center positions on the surfaces of the two phases, and select the adsorption position with the lowest adsorption energy as the potential adsorption position on the heterogeneous interface; Step 6: Calculate the adsorption energy of the potential adsorption position of chloride ions on the heterogeneous interface to determine the adsorption tendency of chloride ions on the heterogeneous interface.

2. A calculation method for predicting the adsorption tendency of chloride ions on heterogeneous interfaces in steel based on first principles according to claim 1, characterized in that: In step 1, the following steps are included: Step 1.1, query the crystal structure, lattice parameters and phase relationship of the two phases of the heterogeneous interface; Step 1.2: Calculate the mismatch of the heterointerface based on the crystal structure, lattice parameters and phase relationship of step 1.1, or calculate the mismatch of the heterointerface formed by the low-index crystal planes of the two phases based on the lattice parameters of step 1.1, and ensure that the mismatch of the heterointerface is less than 6%.

3. The calculation method for predicting the adsorption tendency of chloride ions on heterogeneous interfaces in steel based on first principles according to claim 1 is characterized in that: In step 2, the following steps are included: Step 2.1, construct a model of a two-phase surface with symmetrical structure and minimum number of atomic layers, and calculate their surface energy; Step 2.2, gradually increase the number of atomic layers while ensuring structural symmetry, construct a two-phase surface model, and calculate their surface energies until the calculation results of the surface energy converge; Step 2.3, respectively select the two-phase surface models with convergent surface energy and the lowest number of atomic layers, and use the selected two-phase surface models to construct the interface model of the heterogeneous interface, and the interface spacing is set to the average atomic layer spacing of the two-phase surface model.

4. The calculation method for predicting the adsorption tendency of chloride ions on heterogeneous interfaces in steel based on first principles according to claim 1 is characterized in that: In step 3, the following steps are included: Step 3.1, calculating the adhesion work of the heterogeneous interface model with different bonding modes; Step 3.2, calculating the interface energy of the heterogeneous interface model with different bonding modes; Step 3.3, compare the adhesion work and interface energy of the heterogeneous interface models with different bonding modes, and select the heterogeneous interface model with the largest adhesion work and the smallest interface energy for subsequent calculations.

5. The calculation method for predicting the adsorption tendency of chloride ions on heterogeneous interfaces in steel based on first principles according to claim 1 is characterized in that: In step 4, the following steps are included: Step 4.1, gradually adjust the interface spacing of the heterointerface model selected in step 3.3 with an increment of 0.5 Å and a maximum increment of 2.5 Å, and calculate the total energy of the heterointerface under different interface spacings; Step 4.2, gradually adjust the interface spacing of the heterogeneous interface model selected in step 3.3 by decreasing the amount by 0.5 Å and taking 1 Å as the maximum decrease, and calculate the total energy of the heterogeneous interface model under different interface spacings; Step 4.3: Compare the total energies of the heterogeneous interface models at different interface spacings obtained in step 4.1 and step 4.2, and select the heterogeneous interface model with the lowest energy for subsequent calculations.

6. A calculation method for predicting the adsorption tendency of chloride ions on heterogeneous interfaces in steel based on first principles according to claim 3, characterized in that: In step 5, the following steps are included: Step 5.1, find out all the inequivalent top positions, bridge positions, and center positions on the outermost surface of the two-phase surface model selected in step 2.3 as the adsorption positions of chloride ions on the two-phase surface model; Step 5.2, place a chlorine atom on the adsorption position of the surface model, set the adsorption distance to 2 Å, and build the chloride ion surface adsorption model for each adsorption position in turn; Step 5.3, calculating the chloride ion adsorption energy at each adsorption position in step 5.1; Step 5.4: Compare the chloride ion adsorption energies at different adsorption positions of the two-phase surface model, select the adsorption positions with the lowest chloride ion adsorption energy in each of the two-phase surface models, and use these two adsorption positions as potential adsorption positions of chloride ions on the heterogeneous interface model.

7. A calculation method for predicting the adsorption tendency of chloride ions on heterogeneous interfaces in steel based on first principles according to claim 6, characterized in that: In step 6, the following steps are included: Step 6.1, finding all the potential adsorption positions of chloride ions on the heterogeneous interface model selected in step 5.4 that are not equivalent at the interface position of the heterogeneous interface model as the adsorption positions of chloride ions on the heterogeneous interface model; Step 6.2, place a chlorine atom at the potential chlorine ion adsorption position of the heterogeneous interface model, adjust the adsorption distance of the chlorine atom, place it at the center position of the adjacent atom, and sequentially establish the chlorine ion adsorption model for each potential adsorption position of the heterogeneous interface; Step 6.3, calculating the chloride ion adsorption energy at each adsorption position in step 6.1; Step 6.4: Analyze the adsorption energy of each adsorption position in the heterogeneous interface model. If there is an adsorption position where the adsorption energy of chloride ions is negative, it means that chloride ions are stably adsorbed on the heterogeneous interface.

8. A computing device for predicting the adsorption tendency of chloride ions on heterogeneous interfaces in steel based on first principles, characterized in that: include The first calculation module is used to calculate the mismatch degree of the heterogeneous interface to ensure that the mismatch degree of the heterogeneous interface meets the conditions for forming an effective heterogeneous nucleation interface; The first test module is used to perform surface convergence test on the two-phase surface, and select the surface model with convergent surface energy and minimum atomic layer number to construct the heterogeneous interface model; The second calculation module is used to calculate the adhesion work and interface energy of the heterogeneous interface models of different bonding modes, and select the heterogeneous interface model with the largest adhesion work and the smallest interface energy for subsequent calculation; The second test module is used to test the convergence of the interface spacing of the heterogeneous interface model and select the heterogeneous interface model with the lowest energy for subsequent calculations. The adsorption position selection module is used to calculate the adsorption energy of chloride ions at the top, bridge and center positions on the two-phase surface, and select the adsorption position with the lowest adsorption energy as the potential adsorption position on the heterogeneous interface; The adsorption tendency judgment module is used to calculate the adsorption energy of the potential adsorption position of chloride ions on the heterogeneous interface and judge the adsorption tendency of chloride ions on the heterogeneous interface.

9. A terminal device, comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, characterized in that: When the processor executes the computer program, the steps of the method according to any one of claims 1 to 7 are implemented.

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